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75-05-8 Usage

Toxic and hazardous effects

Acetonitrile class is produced by heating a mixture of glacial acetic acid and acetamide. It is an important industrial solvent primarily used for the medium of organic synthesis (e.g. acetophenone, 1-naphthyl acetic acid, thiamine, etc.), extracting agent of fatty acids, and alcohol denaturant. During the production process, exposure to liquid or vapor may cause poisoning.
[Clinical manifestations] Acute and occupational acetonitrile poisoning is not uncommon. There are many reports at both home and abroad. Vapor of acetonitrile has mild irritation so it can cause some degree of upper respiratory tract irritation in the case of high concentrations. Compared with hydrogen cyanide, acetonitrile although causes symptoms like nausea, vomiting, abdominal pain, diarrhea, chest pain, fatigue, and weakness, even respiratory depression in severe case, sometimes also causes hypotension, coma, and convulsions, but its onset process is relatively slow with the incubation period over 4H; nor does it cause illness as severe as hydrogen cyanide. It also rarely causes sudden death; For poisoned patients, their heart rates, pulse rates as well as the respiration rates decrease. They often got pale faces and also suffer kidney impairment like protein-urine. The toxicity of acetonitrile is not only related to the released CN-in vivo but also related to itself and its thiocyanate metabolites. There are currently no clinic products for treating chronic acetonitrile poisoning.
[Diagnosis and differential diagnosis] Diagnosis is mainly based on reliable history of exposure to large doses of acetonitrile and clinical characteristics, the appearance of similar poisoning effects for mutual contractees plays a obvious indication role; timely determination of plasma CN-, SCN-, and acetonitrile content is also indicative, and is the biomarker of contacting with acetonitrile. However, it cannot tell the existence and extent of poisoning. Acute acetonitrile poisoning should be paid attention to distinguish with toxic poisoning caused by other industrial toxic substance such as organic solvents, asphyxiating gas. It should also be distinguished from cerebrovascular accident, diabetic coma.
[Treatment] Refer to the content on treatment of hydrogen cyanide but cut the dose of methemoglobin forming agent by half. In the presence of sodium thiosulfate, we can apply in early phase of the slowly acted methemoglobin generation agents such as amino benzene acetone (PAPP). Taken one orally each time, and can repeat for every 4H. For the next day, maintaining with sodium thiosulfate is enough. The dosage of sodium thiosulfate can also be cut by half two days later and totally stopped after 3 to 5 days. Because of the toxic effect of the acetonitrile, when apply it as the antidote of cyanide antidote, people should be particularly participate in actively supportive treatment according to the symptomatic and supportive treatment, pay attention to the function maintenance of the heart, lung, brain, and apply rehydration for diuresis to accelerate the toxic discharge and reduce kidney impairment.

Uses

Acetonitrile is the raw material for preparing orthoacetate. It is also used as the intermediate of producing DV-acid methyl ester and 2-chloro-3,3,3-trifluoro-1-propenyl-2,2-dimethyl cyclopropanecarboxylate. It can also be used as the raw materials of making pyrimidine derivatives which is the intermediate of sulfonylurea herbicides. Moreover, it can be used for making vitamin B1 in the field of pharmaceutical industry and as the extraction agent of C4 fraction in the synthetic rubber industry.
Used as nitrile rubber monomer; Used for pharmaceutical industry and extraction of carbon IV.
As standard reference in chromatographic analysis; also as solvent and stationary phase for gas chromatography.
The major application of acetonitrile is as a solvent such as solvents for butadiene extraction, solvent for synthetic fibers and solvents for some special paints. In the oil industry, acetonitrile is used as the solvent for removing tar, phenol and other substances from petroleum hydrocarbons. It is also used as the solvent for extracting fatty acids from vegetable and animal oil in the fatty acid industry, and used as the reaction medium of the recrystallization of steroidal drugs in medicine industry. The binary azeotropic mixtures of acetonitrile and water are often used when a polar solvent of high dielectric constant is demanded: containing 84% acetonitrile, boiling point: 76 °C. Acetonitrile is used as the intermediate of pharmaceutical (vitamin B1) and spices, as the raw materials for making the synergist of triazine nitrogenous fertilizer, and also as a denaturant for ethyl alcohol. Moreover, it can also be used for synthesizing ethylamine, acetic acid, etc., and have many applications in textile dyeing and light industry.
It is used as the solvent of most inorganic compounds. It is also used as the solvent for spectrophotometric measurement, as a non-aqueous solvent, and as the diluents for determination of the carboxyl group. Furthermore, it is also applied in recrystallization of steroids and extraction of fatty acid, and also used as the solvents of High pressure liquid chromatography (HPLC).

Toxicity grading

highly toxic

Explosive characteristics

Can be explosive when mixed with air.

The simplest organic nitrile

Acetonitrile is the simplest organic nitrile, usually also called as nitrile methyl cyanide and methane. It is a colorless transparent liquid at room temperature. It is highly volatile, with special smell like ether, and flammable with flame burning brightly. It is mutually soluble in water, methanol, carbon tetrachloride, methyl acetate, ethyl acetate, ethylene dichloride, and many other non-saturated hydrocarbon solvents. It is toxic and can be metabolized into hydrogen cyanide and thiocyanate. Acetonitrile is a good solvent with excellent performance and is an important organic intermediate. It is also widely used as a polar aprotic solvent. The biggest application of acetonitrile is as a solvent which can be used as the solvents for the synthesis of vitamin A, cortisone, carbon amine drugs and their intermediates solvent. It also used as an active medium solvent in the manufacture of vitamin B1 and amino acids. It can substitute chlorinated solvents as a vinyl coating, an extracting agent of fatty acid, a alcohol denaturant, the extracting agent of butadiene, and the solvent of acrylonitrile synthetic fibers. It also has a lot of applications in fabric dyeing, light industry, spice manufacturing, and photographic materials manufacturing.

Category

Flammable liquid

Professional standards

TWA 70 mg/m3; STEL 105 mg/m3.

Purification Methods

Commercial acetonitrile is a by-product of the reaction of propylene and ammonia to acrylonitrile. The following procedure that significantly reduces the levels of acrylonitrile, allyl alcohol, acetone and *benzene was used by Kiesel [Anal Chem 52 2230 1988]. Methanol (300mL) is added to 3L of acetonitrile fractionated at high reflux ratio until the boiling temperature rises from 64o to 80o, and the distillate becomes optically clear down to = 240nm. Add sodium hydride (1g) free from paraffin, to the liquid, reflux for 10minutes, and then distil rapidly until about 100mL of residue remains. Immediately pass the distillate through a column of acidic alumina, discarding the first 150mL of percolate. Add 5g of CaH2 and distil the first 50mL at a high reflux ratio. Discard this fraction, and collect the following main fraction. The best way of detecting impurities is by gas chromatography. Usual contaminants in commercial acetonitrile include H2O, acetamide, NH4OAc and NH3. Anhydrous CaSO4 and CaCl2 are inefficient drying agents. Preliminary treatment of acetonitrile with cold, saturated aqueous KOH is undesirable because of base-catalysed hydrolysis and the introduction of water. Drying by shaking with silica gel or Linde 4A molecular sieves removes most of the water in acetonitrile. Subsequent stirring with CaH2 until no further hydrogen is evolved leaves only traces of water and removes acetic acid. The acetonitrile is then fractionally distilled at high reflux, taking precaution to exclude moisture by refluxing over CaH2 [Coetzee Pure Appl Chem 13 429 1966]. Alternatively, 0.5-1% (w/v) P2O5 is often added to the distilling flask to remove most of the remaining water. Excess P2O5 should be avoided because it leads to the formation of an orange polymer. Traces of P2O5 can be removed by distilling from anhydrous K2CO3. Kolthoff, Bruckenstein and Chantooni [J Am Chem Soc 83 3297 1961] removed acetic acid from 3L of acetonitrile by shaking for 24hours with 200g of freshly activated alumina (which had been reactivated by heating at 250o for 4hours). The decanted solvent was again shaken with activated alumina, followed by five batches of 100-150g of anhydrous CaCl2. (Water content of the solvent was then less than 0.2%.) It was shaken for 1hour with 10g of P2O5, twice, and distilled in a 1m x 2cm column, packed with stainless steel wool and protected from atmospheric moisture by CaCl2 tubes. The middle fraction had a water content of 0.7 to 2mM. Traces of unsaturated nitriles can be removed by initially refluxing with a small amount of aqueous KOH (1mL of 1% solution per L). Acetonitrile can be dried by azeotropic distillation with dichloromethane, *benzene or trichloroethylene. Isonitrile impurities can be removed by treatment with conc HCl until the odour of isonitrile has gone, followed by drying with K2CO3 and distilling. Acetonitrile is refluxed with, and distilled from alkaline KMnO4 and KHSO4, followed by fractional distillation from CaH2. (This is better than fractionation from molecular sieves or passage through a type H activated alumina column, or refluxing with KBH4 for 24hours and fractional distillation)[Bell et al. J Chem Soc, Faraday Trans 1 73 315 1977, Moore et al. J Am Chem Soc 108 2257 1986]. Material suitable for polarography is obtained by refluxing over anhydrous AlCl3 (15g/L) for 1hour, distilling, refluxing over Li2CO3 (10g/L) for 1hour and redistilling. It is then refluxed over CaH2 (2g/L) for 1hour and fractionally distilled, retaining the middle portion. The product is not suitable for UV spectroscopy use. A better purification procedure uses refluxing over anhydrous AlCl3 (15g/L) for 1hour, distilling, refluxing over alkaline KMnO4 (10g KMnO4, 10g Li2CO3/L) for 15minutes, and distilling. A further reflux for 1hour over KHSO4 (15g/L), then distillation, is followed by refluxing over CaH2 (2g/L) for 1hour, and fractional distillation. The product is protected from atmospheric moisture and stored under nitrogen [Walter & Ramalay Anal Chem 45 165 1973]. Purificaton of "General Purity Reagent" for this purpose is not usually satisfactory because very large losses occur at the KMnO4/LiCO3 step. For electrochemical work involving high oxidation fluorides, further reflux over P2O5 (1g/mL for 0.5hours) and distilling (discarding 3% of first and last fractions) and repeating this step is necessary. The distillate is kept over molecular sieves in vacuo after degassing, for 24hours and distilling in a vacuum onto freshly activated 3A molecular sieves. The MeCN should have absorption at 200nm of <0.05 (H2O reference) and UV cutoff at ca 175nm. Also the working potential range of purified Et4N+ BF4 (0.1mol.dcm-3 in the MeCN) should be +3.0 to -2.7V vs Ag+/Ago. If these criteria are not realised then further impurities can be removed by treatment with activated neutral alumina (60 mesh) in vacuo before final molecular sieves treatment [Winfield J Fluorine Chem 25 91 1984]. Acetonitrile has been distilled from AgNO3, collecting the middle fraction over freshly activated Al2O3. After standing for two days, the liquid is distilled from the activated Al2O3. The specific conductivity should be 0.8-1.0 x 10-8 mhos [Harkness & Daggett Can J Chem 43 1215 1965]. Acetonitrile 14C is best purified by gas chromatography and is water free and distils at 81o. [Beilstein 2 H 183, 2 IV 419.]

Production method

There are many ways of making acetonitrile. Those major ways for industrial production include acetate amination method, acetylene amination method and propylene ammoxidation byproduct method. 1. Acetate amination method use acetate and ammonia as raw materials with reaction being performed at a temperature of 360-420 °C in the presence of aluminum oxide as the catalyst. This is a one-step synthesis method. The reaction mixture is further gone through water absorption and fine distillation to get the final product. Material consumption quantity: acetate (98%) 1763kg /t, ammonia (99.5%) 691kg/t. 2. Acetylene amination method uses ammonia and acetylene as the raw materials and the reaction is carried out at a temperature of 500-600 °C with aluminum oxide being the catalyst. It is again a one-step synthesis approach. Material consumption quantity: acetylene 10231 m3, ammonia (99.4%) 1007 kg/t. 3. Propylene amination and oxidation byproduct method use propylene, ammonia, and air as the raw materials. It produces acrylonitrile with the catalyst while producing acetonitrile as byproducts. Per ton of acrylonitrile can make 25-100kg byproduct of acetonitrile. 4. Made from the dehydration reaction between acetamide and phosphorus pentoxide. 5. Obtained from reaction between dimethyl sulfate and sodium cyanide.
Acetonitrile is usually the byproduct of ammoxidation reaction used for producing acrylonitrile. We can also apply acetate amination method with aluminum oxide as the catalyst. Acetonitrile is obtained by one-step reaction at 360 °C. Reaction equation:
CH3COOH + NH3 [Al2O3] → CH3CN + 2H2O.

Data of irritation

skin: rabbit 500 mg, Mild; Eyes-rabbit 79 mg/24 hours, moderate.

Air & Water Reactions

Highly flammable. Water soluble.

Reactivity Profile

Acetonitrile decomposes when heated to produce deadly toxic hydrogen cyanide gas and oxides of nitrogen. Strongly reactive [Hawley]. May react vigorously with strong oxidizing reagents, sulfuric acid, chlorosulfonic acid, sulfur trioxide, perchlorates, nitrating reagents, and nitric acid. [Sax, 9th ed., 1996, p. 20]. Potentially explosive in contact with nitrogen-fluorine compounds (e.g., tetrafluorourea) [Fraser, G. W. et al., Chem. Comm., 1966, p. 532].

Laboratory use

Acetonitrile is also used as a polar aprotic solvent.
In inorganic chemistry, acetonitrile is widely used as a ligand which is abbreviated MeCN. For example, acetonitrile complex PdCl2 (MeCN)2 can be produced by thermal polymerization of palladium chloride in the suspension of acetonitrile.
The high dielectric constant of acetonitrile makes it a popular cyclic voltammetry of solvents. Acetonitrile can also be used as a two-carbon raw material in organic synthesis. It can produce malononitrile via reaction with cyanogen chloride.
Acetonitrile can also be used as the mobile phase molecules which are commonly used in the column chromatography, more modernized high performance liquid chromatography (HPLC).
In the field of nuclear medicine, acetonitrile is used for the synthesis of radiopharmaceutical like fluoro-deoxy-glucose positron (FDG). During the synthesis of FDG, the evaporation of acetonitrile can take away the water in the reaction system. The exact content of acetonitrile in the reaction system plays a significant role in ensuring the synthesis efficiency and quality of medicines; at the same time, acetonitrile is also sued as the solvent and the matrix for the reaction system. In addition, in the routine quality inspection of FDG, acetonitrile: water mixture (for example, 85% v/v) is also applied as the mobile phase of TLC.

Uses

Solvent

Uses

In organic synthesis as starting material for acetophenone, a-naphthaleneacetic acid, thiamine, acetamidine. To remove tars, phenols, and coloring matter from petroleum hydrocarbons which are not soluble in acetonitrile. To extract fatty acids from fish liver oils and other animal and vegetable oils. Can be used to recrystallize steroids. As an indifferent medium in physicochemical investigations. Wherever a polar solvent having a rather high dielectric constant is required. As medium for promoting reactions involving ionization. As a solvent in non-aqueous titrations. As a non-aqueous solvent for inorganic salts.

Purification methods

Industrially, acetonitrile is a byproduct of the reaction between propylene and ammonia which produces acrylonitrile, so often acetonitrile often contains water, acrylonitrile, ether, ammonia and some other impurities, even hydrolyzed acetic acid and ammonia. The purification method is as below:
1. Add phosphorus pentoxide (10-20g/L) into acetonitrile; heat and reflux until reaching colorless which can remove most water; avoid adding an excess of phosphorus pentoxide which will generate an orange polymer. Add a small amount of potassium carbonate into the distilled acetonitrile and continue distillation which can further remove excess phosphorus pentoxide; finally fractionate by fractional distillation column.
2. Use 36 g of mashed potassium permanganate and 28 g of mashed potassium carbonate to reflux 1L common anhydrous acetonitrile for 5 hours before evaporate it. Then add 10g of phosphorus pentoxide to the evaporated solvent; reflux for another 5 hours, fine slip, keeping the temperature constant, take the fraction of 81 °C.
3. Adding 4A molecular sieves or silica gel and shaking can also remove most of the water in acetonitrile. Next, stir it together with the calcium hydroxide until no hydrogen being further released; fractionate to get acetonitrile which also contain only a small amount of water without the existence of any acetate.
4. Acetonitrile can also be mixed together with methylene chloride, benzene and trichlorethylene for azeotropic distillation and drying.
The above information is edited by the Chemicalbook of Dai Xiongfeng.

Chemical properties

Colorless; transparent liquid; has a unique fragrance similar to ether; miscible with water, methanol, methyl acetate, acetone, ether, chloroform, carbon tetrachloride and vinyl chloride miscible.

Chemical Properties

Colorless liquid

Storage characteristics

Treasury: ventilation, low-temperature, dry; store it separately from oxidants and acids.

Health Hazard

Exposure to 160 ppm for 4 hours causes flushing of the face and a feeling of constriction in the chest; 500 ppm for brief periods is irritating to the nose and throat. Severe exposures cause irritability, skin eruptions, confusion, delirium, convulsions, paralysis, and death due to central nervous system depression.

General Description

A colorless limpid liquid with an aromatic odor. Flash point 42°F. Density 0.783 c / cm3. Toxic by skin absorption. Less dense than water. Vapors are denser than air.

Flammability characteristics

Flammable in case of fire, high temperature and oxidant; thermally decomposed to release highly toxic fumes of cyanide and nitrogen oxides.

Acute toxicity

oral: rat LD50: 2730 mg/kg; Oral-Mouse LD50: 269 mg/kg.

Description

Acetonitrile is a colourless liquid, with an ether-like odour, and a polar solvent. Acetonitrile is predominantly used as a solvent in the manufacture of pharmaceuticals, for spinning fibers and for casting and molding of plastic materials, in lithium batteries, for the extraction of fatty acids from animal and vegetable oils, and in chemical laboratories for the detection of materials such as pesticide residues. Acetonitrile is also used in dyeing textiles and in coating compositions as a stabilizer for chlorinated solvents and in perfume production as a chemical intermediate. It is a by-product from the manufacture of acrylonitrile, and acetonitrile has, in fact, replaced the acrylonitrile. It is used as a starting material for the production of acetophenone, alpha-naphthaleneacetic acid, thiamine, and acetamidine. It has been used as a solvent in making pesticides, pharmaceuticals, batteries, rubber products, and formulations for nail polish remover despite its low but significant toxicity. Acetonitrile has been banned in cosmetic products in the European Economic Area (EEA) since early 2000, and acetone and ethyl are often preferred as safer for domestic use. Acetonitrile has a number of uses: primarily as an extraction solvent for butadiene; as a chemical intermediate in pesticide manufacturing; as a solvent for both inorganic and organic compounds to remove tars, phenols, and colouring matter from petroleum hydrocarbons not soluble in acetonitrile; in the production of acrylic fibres; and in pharmaceuticals, perfumes, nitrile rubber, and acrylonitrile butadiene styrene (ABS) resins; in high-performance liquid and gas chromatographic analysis; and in extraction and refining of copper.
InChI:InChI=1/C2H3N/c1-2-3/h1H3

75-05-8 Well-known Company Product Price

Brand (Code)Product description CAS number Packaging Price Detail
USP (1601340)  Residual Solvent Class 2 - Acetonitrile  United States Pharmacopeia (USP) Reference Standard 75-05-8 1601340-3AMP 4,662.45CNY Detail
Sigma-Aldrich (45983)  Acetonitrile  analytical standard 75-05-8 45983-5ML 625.95CNY Detail
USP (1012699)  Alcohol Determination - Acetonitrile  United States Pharmacopeia (USP) Reference Standard 75-05-8 1012699-5X5ML 4,647.24CNY Detail
Sigma-Aldrich (33019)  Acetonitrile  puriss. p.a., ACS reagent, reag. Ph. Eur., ≥99.5% (GC) 75-05-8 33019-4X2.5L-R 7,575.75CNY Detail
Sigma-Aldrich (33019)  Acetonitrile  puriss. p.a., ACS reagent, reag. Ph. Eur., ≥99.5% (GC) 75-05-8 33019-6X1L-R 6,271.20CNY Detail
Sigma-Aldrich (33019)  Acetonitrile  puriss. p.a., ACS reagent, reag. Ph. Eur., ≥99.5% (GC) 75-05-8 33019-2.5L-R 2,377.44CNY Detail
Sigma-Aldrich (33019)  Acetonitrile  puriss. p.a., ACS reagent, reag. Ph. Eur., ≥99.5% (GC) 75-05-8 33019-1L-R 1,418.04CNY Detail
Aldrich (703664)  Acetonitrilesolution  NMR reference standard, 0.23 wt. % in D2O (99.9 atom % D), water 0.05 wt. %, NMR tube size 6.5 mm × 8 in. 75-05-8 703664-1EA 5,256.81CNY Detail
Sigma-Aldrich (439134)  Acetonitrile  for HPLC, gradient grade, ≥99.9% 75-05-8 439134-20L 19,620.90CNY Detail
Sigma-Aldrich (439134)  Acetonitrile  for HPLC, gradient grade, ≥99.9% 75-05-8 439134-1L 1,907.10CNY Detail
Riedel-de Haën (34955)  Acetonitrile  NMR CHROMASOLV®, for LC-NMR, ≥99.9% (GC) 75-05-8 34955-6X1L 11,898.90CNY Detail
Riedel-de Haën (34955)  Acetonitrile  NMR CHROMASOLV®, for LC-NMR, ≥99.9% (GC) 75-05-8 34955-6X500ML 6,288.75CNY Detail

75-05-8SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name acetonitrile

1.2 Other means of identification

Product number -
Other names Acetonitrile

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Acetonitrile is predominantly used as a solvent in the manufacture of pharmaceuticals, for spinning fibers and for casting and molding of plastic materials, in lithium batteries, for the extraction of fatty acids from animal and vegetable oils, and in chemical laboratories for the detection of materials such as pesticide residues. Acetonitrile is also used in dyeing textiles and in coating compositions as a stabilizer for chlorinated solvents and in perfume production as a chemical intermediate.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:75-05-8 SDS

75-05-8Synthetic route

acetaldehyde
75-07-0

acetaldehyde

acetonitrile

acetonitrile

Conditions
ConditionsYield
With N-(4-sulphonic acid)butylpyridinium hydrogen sulphate; C9H13NO3S*2H3NO*H(1+)*HO4S(1-) In para-xylene at 120℃; under 760.051 Torr; for 2h; Catalytic behavior; Temperature; Time; Green chemistry;100%
With PhNHCO2NH2*TsOH In toluene for 0.5h; Condensation; elimination; Heating;87%
With K2Co4[WZn3(H2O)2][ZnW9O34]2*53H2O; ammonia; dihydrogen peroxide In water at 20℃; for 6h;100 %Spectr.
tetra-n-butylammonium cyanide
10442-39-4

tetra-n-butylammonium cyanide

methyl trifluoromethanesulfonate
333-27-7

methyl trifluoromethanesulfonate

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
In chloroform-d1; dichloromethane at 20℃; for 0.0833333h; Product distribution; Further Variations:; Reaction partners;100%
NiOs3H3(1+)*C5H5(1-)*8CO*CH3CN=(C5H5)NiOs3H3(CO)8(CH3CN)

NiOs3H3(1+)*C5H5(1-)*8CO*CH3CN=(C5H5)NiOs3H3(CO)8(CH3CN)

carbon monoxide
201230-82-2

carbon monoxide

A

NiOs3H3(1+)*C5H5(1-)*9CO=(C5H5)NiOs3H3(CO)9

NiOs3H3(1+)*C5H5(1-)*9CO=(C5H5)NiOs3H3(CO)9

B

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
In hexane The complex is refluxed in hexane for 3 min. A slow current of CO is passed through the soln.; The reaction soln. was filtered and concd. to small vol. under reduced pressure then subjected to preparative thin layer chromy. (silica gel; light petroleum/diethyl ether).;A 100%
B n/a
NiOs3H3(1+)*C5H5(1-)*8CO*CH3CN=(C5H5)NiOs3H3(CO)8(CH3CN)

NiOs3H3(1+)*C5H5(1-)*8CO*CH3CN=(C5H5)NiOs3H3(CO)8(CH3CN)

triphenylphosphine
603-35-0

triphenylphosphine

A

NiOs3H3(1+)*C5H5(1-)*8CO*P(C6H5)3=(C5H5)NiOs3H3(CO)8(P(C6H5)3)

NiOs3H3(1+)*C5H5(1-)*8CO*P(C6H5)3=(C5H5)NiOs3H3(CO)8(P(C6H5)3)

B

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
In hexane The complex and a slight excess of Pp is refluxed in hexane (N2) for 3 min.; The reaction soln. was filtered and concd. to small vol. under reduced pressure then subjected to preparative thin layer chromy. (silica gel; light petroleum/diethyl ether).;A 100%
B n/a
ethanol
64-17-5

ethanol

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
With air; silico-aluminophosphate; ammonia; water at 350℃; Product distribution; Mechanism; other reagents, var. temperature;99%
With ammonia; hydrogen at 279.84℃; Reagent/catalyst; Temperature; Flow reactor;96%
With ammonia; oxygen at 350 - 370℃; Catalytic behavior; Temperature; Reagent/catalyst; Gas phase;74%
acetamide
60-35-5

acetamide

bis(trimethylsilyl)sulphate
18306-29-1

bis(trimethylsilyl)sulphate

A

Hexamethyldisiloxane
107-46-0

Hexamethyldisiloxane

B

N-(trimethylsilyl) acetimidate

N-(trimethylsilyl) acetimidate

C

acetonitrile
75-05-8

acetonitrile

D

acetamide sulfate

acetamide sulfate

Conditions
ConditionsYield
Dehydration; sulfation; silylation; Heating;A 69%
B 5%
C 94%
D 99%
cyanoacetic acid
372-09-8

cyanoacetic acid

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
copper(I) oxide In N,N-dimethyl-formamide at 110 - 120℃; for 0.5h; Product distribution / selectivity;98.3%
copper(I) oxide In dimethyl sulfoxide at 110 - 120℃; for 0.5h; Product distribution / selectivity;95%
zinc at 110 - 120℃; for 3h; Product distribution / selectivity;93.1%
iron(III) chloride In N,N-dimethyl-formamide at 110 - 120℃; for 0.5h; Product distribution / selectivity;92.7%
Raney nickel In N,N-dimethyl-formamide at 110 - 120℃; for 3h; Product distribution / selectivity;89.8%
4-decyl-4-hydroxy-3-methylisoxazoline-5-one
80490-53-5

4-decyl-4-hydroxy-3-methylisoxazoline-5-one

A

2-ketododecanoic acid
80490-57-9

2-ketododecanoic acid

B

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
With 2,6-dichloro-benzonitrile In benzene for 0.5h; Heating;A 98%
B n/a
4-dodecyl-4-hydroxy-3-methylisoxazoline-5-one
80490-54-6

4-dodecyl-4-hydroxy-3-methylisoxazoline-5-one

A

2-oxotetradecanoic acid
25575-65-9

2-oxotetradecanoic acid

B

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
With 2,6-dichloro-benzonitrile In benzene for 0.5h; Heating;A 98%
B n/a
fac-[Mo(CO)3(acetonitrile)3]
15038-48-9, 17731-95-2

fac-[Mo(CO)3(acetonitrile)3]

2-{N,N-bis(2-diphenylphosphinoethyl)amino}-tetrahydro-2H-1,3,2-oxazaphosphorin-2-oxide

2-{N,N-bis(2-diphenylphosphinoethyl)amino}-tetrahydro-2H-1,3,2-oxazaphosphorin-2-oxide

((+/-)-2-{N,N-bis(2-diphenylphosphinoethyl)amino}-tetrahydro-2H-1,3,2-oxazaphosphorin-2-oxide-P,P',N)-{tricarbonylmolybdenum(0)}*0.5THF

((+/-)-2-{N,N-bis(2-diphenylphosphinoethyl)amino}-tetrahydro-2H-1,3,2-oxazaphosphorin-2-oxide-P,P',N)-{tricarbonylmolybdenum(0)}*0.5THF

B

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
In tetrahydrofuran exclusion of air and moisture; addn. of soln. of org. compd. in THF to soln. of Mo-compd. in THF with stirring, refluxing (8 h), cooling (room temp.); filtn., washing (pentane), drying (2 h, vac.); elem. anal.;A 96.2%
B n/a
fac-[W(CO)3(MeCN)3]
16800-47-8, 30958-95-3

fac-[W(CO)3(MeCN)3]

2-{N,N-bis(2-diphenylphosphinoethyl)amino}-tetrahydro-2H-1,3,2-oxazaphosphorin-2-oxide

2-{N,N-bis(2-diphenylphosphinoethyl)amino}-tetrahydro-2H-1,3,2-oxazaphosphorin-2-oxide

((+/-)-2-{N,N-bis(2-diphenylphosphinoethyl)amino}-tetrahydro-2H-1,3,2-oxazaphosphorin-2-oxide-P,P',N)-{tricarbonyltungsten(0)}*0.5THF

((+/-)-2-{N,N-bis(2-diphenylphosphinoethyl)amino}-tetrahydro-2H-1,3,2-oxazaphosphorin-2-oxide-P,P',N)-{tricarbonyltungsten(0)}*0.5THF

B

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
In tetrahydrofuran exclusion of air and moisture; addn. of soln. of org. compd. in THF to soln. of W-compd. in THF with stirring, refluxing (8 h), cooling (room temp.); filtn., washing (pentane), drying (2 h, vac.); elem. anal.;A 96%
B n/a
acetamide
60-35-5

acetamide

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
With zeolite HZSM-5 In water at 350℃; Product distribution; var. zeolites; also at 400 deg C;95%
With sulfur dioxide; oxygen at 65℃; for 0.666667h; Temperature;95%
at 215℃; for 1h; Temperature;83%
acetic acid
64-19-7

acetic acid

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
With ammonium hydroxide at 500 - 600℃; for 3h;95%
With ammonia; silica gel at 500℃;
With iron(III) oxide; ammonia at 425℃;
mesitylenesulfonylhydroxylamine
36016-40-7

mesitylenesulfonylhydroxylamine

acetaldehyde
75-07-0

acetaldehyde

A

mesitylene sulfonic acid
3453-83-6

mesitylene sulfonic acid

B

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
In dichloromethane at 20℃; for 16h; Product distribution;A 95%
B n/a
3-bromo-3-methyldiazirine
4222-23-5

3-bromo-3-methyldiazirine

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
With tetrabutylammoniun azide at -1.3℃; Rate constant;95%
2,4-bis(4-ethoxycarbonylphenyl)-2,4-dithioxo-1,3,2λ5,4λ5-dithiadiphosphetane
30043-13-1

2,4-bis(4-ethoxycarbonylphenyl)-2,4-dithioxo-1,3,2λ5,4λ5-dithiadiphosphetane

N,N-bis(trimethylsilyl)acetamide
10416-58-7

N,N-bis(trimethylsilyl)acetamide

A

O,S-bis(trimethylsilyl)-4-ethoxyphenyldithiophosphonate
138172-30-2

O,S-bis(trimethylsilyl)-4-ethoxyphenyldithiophosphonate

B

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
at 50℃; for 2.5h;A 80.8%
B 95%
L-alanin
56-41-7

L-alanin

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
With ammonium bromide In methanol; water Electrochemical reaction;94%
With perchloric acid; N,N-Dichlorobenzenesulfonamide In methanol; water at 29.9℃; Rate constant; Kinetics; Thermodynamic data; other amino acids; var. temp. and conditions; ΔH(excit.), ΔS(excit.), ΔG(excit.), Ea; equilibrium constant;
With perchloric acid; N,N-Dichlorobenzenesulfonamide; sodium perchlorate In water; acetic acid at 39.9℃; Rate constant; Kinetics; Thermodynamic data; var. temp. and conditions; Ea, ΔH(excit.), ΔS(excit.), ΔG(excit.);
sodium cyanide
143-33-9

sodium cyanide

dimethyl sulfate
77-78-1

dimethyl sulfate

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
With PEG400 for 5h; Heating;94%
carbonyl(acetonitrile)bis(1,2-bis(dimethylphosphino)ethane)manganese(I) tetraphenylborate
133672-21-6

carbonyl(acetonitrile)bis(1,2-bis(dimethylphosphino)ethane)manganese(I) tetraphenylborate

benzonitrile
100-47-0

benzonitrile

carbonyl(benzonitrile)bis(1,2-bis(dimethylphosphino)ethane)manganese(I) tetraphenylborate
133672-19-2

carbonyl(benzonitrile)bis(1,2-bis(dimethylphosphino)ethane)manganese(I) tetraphenylborate

B

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
In benzonitrile at 70°C for 1.5 h; added diethyl ether; pptd.;A n/a
B 94%
4-benzyl-4-hydroxy-3-methylisoxazoline-5-one

4-benzyl-4-hydroxy-3-methylisoxazoline-5-one

A

B

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
With 2,6-dichloro-benzonitrile In benzene for 1h; Heating;A 92.7%
B n/a
tetrakis(acetonitrile)palladium(II) tetrafluoroborate
21797-13-7

tetrakis(acetonitrile)palladium(II) tetrafluoroborate

diethylamine
109-89-7

diethylamine

trans-bis(N,N-diethylcarbamato)bis(diethylamine)palladium(II)
127469-78-7

trans-bis(N,N-diethylcarbamato)bis(diethylamine)palladium(II)

B

diethylammonium tetrafluoroborate

diethylammonium tetrafluoroborate

C

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
With CO2 In toluene satn. of NHEt2 in toluene with CO2 at room temp. and atm. pressure, addn. of the Pd compd. and stirring for 8 h; concn. (vac.), filtn. under CO2, evapn. to dryness (vac.) and recrystn. from n-heptane; elem. anal.;A 92%
B n/a
C n/a
(3aR*)-pentacarbonyl[thioacetimidic acid (3-ethoxy-4,5,6,7,-tetrahydro-3aH-inden-1-yl) ester-N]tungsten

(3aR*)-pentacarbonyl[thioacetimidic acid (3-ethoxy-4,5,6,7,-tetrahydro-3aH-inden-1-yl) ester-N]tungsten

A

(3aR*,7aS*)-pentacarbonyl(3-ethoxy-3a,4,5,6,7,7a-hexahydroindene-3-thione-S)tungsten

(3aR*,7aS*)-pentacarbonyl(3-ethoxy-3a,4,5,6,7,7a-hexahydroindene-3-thione-S)tungsten

B

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
In dichloromethane decomposition in dichloromethane soln. at 50°C for 5 h;A 92%
B n/a
N,N-bis(trimethylsilyl)acetamide
10416-58-7

N,N-bis(trimethylsilyl)acetamide

A

O,S-bis(trimethylsilyl)-4-methoxyphenyldithiophosphonate
138172-29-9

O,S-bis(trimethylsilyl)-4-methoxyphenyldithiophosphonate

B

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
at 20℃; for 168h;A 68.2%
B 90.9%
NiOs3H3(1+)*C5H5(1-)*8CO*CH3CN=(C5H5)NiOs3H3(CO)8(CH3CN)

NiOs3H3(1+)*C5H5(1-)*8CO*CH3CN=(C5H5)NiOs3H3(CO)8(CH3CN)

A

NiOs3H3(1+)*C5H5(1-)*9CO=(C5H5)NiOs3H3(CO)9

NiOs3H3(1+)*C5H5(1-)*9CO=(C5H5)NiOs3H3(CO)9

B

NiOs3H3(1+)*C5H5(1-)*8CO*C2(P(C6H5)2)2=(C5H5)NiOs3H3(CO)8(C2(P(C6H5)2)2)

NiOs3H3(1+)*C5H5(1-)*8CO*C2(P(C6H5)2)2=(C5H5)NiOs3H3(CO)8(C2(P(C6H5)2)2)

C

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
In hexane The complex and a slight excess of C2(PPh2)2 were refluxed in hexane (N2) for 3 min. Decompn. was observed.; The reaction soln. was filtered and concd. to small vol. under reduced pressure then subjected to preparative thin layer chromy. (silica gel; light petroleum/diethyl ether).;A n/a
B 90%
C n/a
(3aR*)-pentacarbonyl[thioacetimidic acid (3-ethoxy-4,5,6,7,8-pentahydro-3aH-azulen-1-yl) ester-N]tungsten

(3aR*)-pentacarbonyl[thioacetimidic acid (3-ethoxy-4,5,6,7,8-pentahydro-3aH-azulen-1-yl) ester-N]tungsten

A

(3aR*,8aS*)-pentacarbonyl(3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulene-1-thione-S)tungsten

(3aR*,8aS*)-pentacarbonyl(3-ethoxy-4,5,6,7,8,8a-hexahydro-3aH-azulene-1-thione-S)tungsten

B

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
In dichloromethane decomposition in dichloromethane soln. at 50°C for 5 h;A 90%
B n/a
[(η5-C5H2-1,2,4-Me3)2Hf(CN)](μ-O)[(η5-C5H2-1,2,4-Me3)2Hf(NCO)]

[(η5-C5H2-1,2,4-Me3)2Hf(CN)](μ-O)[(η5-C5H2-1,2,4-Me3)2Hf(NCO)]

methyl trifluoromethanesulfonate
333-27-7

methyl trifluoromethanesulfonate

A

[(η5-C5H2-1,2,4-Me3)2Hf(OTf)](μ-O)[(η5-C5H2-1,2,4-Me3)2Hf(NCO)]

[(η5-C5H2-1,2,4-Me3)2Hf(OTf)](μ-O)[(η5-C5H2-1,2,4-Me3)2Hf(NCO)]

B

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
In toluene at 23℃; for 18h;A 90%
B n/a
anethole
104-46-1

anethole

A

B

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
With [bis(acetoxy)iodo]benzene; ammonium bicarbonate In methanol; water at 36℃; for 12h; Sealed tube;A 90%
B n/a
tetrakis(acetonitrile)copper(I)tetrafluoroborate

tetrakis(acetonitrile)copper(I)tetrafluoroborate

bis(cyclopentadienyl)(phenylthiolato)2molybdenum

bis(cyclopentadienyl)(phenylthiolato)2molybdenum

A

{(C5H5)2Mo(μ-SPh)2Cu(PPh3)2}BF4

{(C5H5)2Mo(μ-SPh)2Cu(PPh3)2}BF4

B

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
With P(C6H5)3 In acetone under N2, Cu-compd. in acetone and PPh3 stirred for 15 min at room temp., addn. to a soln. of Mo-compd. in acetone, stirred for 2 h; filtered, concd. in vac., addn. of ether, pptn. washed with benzene and ether, recrystn. (CH2Cl2/ether); elem. anal.;A 88%
B n/a
4,7-diaza-3,8-di(1-methylpropyl)deca-2,8-diene-1,10-dinitrile
87439-92-7

4,7-diaza-3,8-di(1-methylpropyl)deca-2,8-diene-1,10-dinitrile

A

3-cyanomethylene-2-ethyl-2-methyl-4-(1-methylpropylidene)cyclobutanecarbonitrile
29782-33-0

3-cyanomethylene-2-ethyl-2-methyl-4-(1-methylpropylidene)cyclobutanecarbonitrile

B

2-(1-methylpropyl)-2-imidazoline
54956-98-8

2-(1-methylpropyl)-2-imidazoline

C

acetonitrile
75-05-8

acetonitrile

Conditions
ConditionsYield
at 300℃;A 0.45 g
B 87%
C 73%
benzoic acid methyl ester
93-58-3

benzoic acid methyl ester

acetonitrile
75-05-8

acetonitrile

Benzoylacetonitrile
614-16-4

Benzoylacetonitrile

Conditions
ConditionsYield
Stage #1: acetonitrile With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1h;
Stage #2: benzoic acid methyl ester In tetrahydrofuran; hexane at -78 - -45℃; for 3h;
100%
Stage #1: acetonitrile With sodium hydride In dimethyl sulfoxide at 20℃; for 0.333333h; Cooling with ice;
Stage #2: benzoic acid methyl ester In dimethyl sulfoxide at 20℃; for 2h;
98%
Stage #1: acetonitrile With sodium hydride In dimethyl sulfoxide; mineral oil at 20℃; for 0.333333h; Cooling with ice;
Stage #2: benzoic acid methyl ester In mineral oil for 2h;
98%
acetonitrile
75-05-8

acetonitrile

tert-butyl alcohol
75-65-0

tert-butyl alcohol

N-tert-butylacetamide
762-84-5

N-tert-butylacetamide

Conditions
ConditionsYield
With Selectfluor; Diphenylphosphine oxide at 60℃; for 24h; Ritter Amidation;100%
With 1-methyl-3-(4-sulfonylbutyl)-1H-imidazol-3-ium trifluoromethanesulfonate at 70℃; for 8h; Ritter reaction; Inert atmosphere; Ionic liquid;95%
With HClO4-functionalized silica-coated magnetic nanoparticles [γ-Fe2O3@SiO2-HClO4] at 20℃; for 4h; Ritter reaction; Neat (no solvent);94%
acetonitrile
75-05-8

acetonitrile

4-amino-2,6-dimethylpyrimidine
461-98-3

4-amino-2,6-dimethylpyrimidine

Conditions
ConditionsYield
With potassium tert-butylate; dihydrogen peroxide In water at 120℃; for 12h; Sealed tube;100%
With magnesium at 120 - 130℃; for 14h;93%
With sodium methylate at 150℃; for 14h;90%
Conditions
ConditionsYield
With hydroxylamine monohydrate In ethanol at 90℃; for 3h; Sealed tube;100%
With hydroxylamine hydrochloride; potassium carbonate In ethanol for 20h; Reflux;82.4%
With hydroxylamine hydrochloride; sodium carbonate In ethanol; water at 55℃; for 0.5h; Sonication;81%
diphenyl acetylene
501-65-5

diphenyl acetylene

acetonitrile
75-05-8

acetonitrile

2-methyl-4,5-diphenyloxazole
14224-99-8

2-methyl-4,5-diphenyloxazole

Conditions
ConditionsYield
Stage #1: acetonitrile With tetrabutylammonium tetrafluoroborate; water; iodine; acetic acid for 2.68333h; Electrolysis;
Stage #2: diphenyl acetylene for 1.08333h; Reagent/catalyst; Electrolysis;
100%
With 1-Chloro-4-iodobenzene; bis(trifluoromethanesulfonyl)amide; 3-chloro-benzenecarboperoxoic acid at 20℃; for 24h; Inert atmosphere; regioselective reaction;81%
With trifluorormethanesulfonic acid; benzenetellurinyl trifluoromethanesulfonate for 2h; Heating;75%
With iodosylbenzene; bis(trifluoromethanesulfonyl)amide at 0 - 20℃; for 20h; Reagent/catalyst; Temperature; Time; Inert atmosphere;73%
With iodosylbenzene; bis(trifluoromethanesulfonyl)amide at 20℃; for 20h; Reagent/catalyst; Temperature; regioselective reaction;73%
2-Adamantanone
700-58-3

2-Adamantanone

acetonitrile
75-05-8

acetonitrile

2-adamantaneylideneacetonitrile
38121-89-0

2-adamantaneylideneacetonitrile

Conditions
ConditionsYield
With potassium hydroxide In dimethyl sulfoxide for 10h; Reflux;100%
With potassium hydroxide for 12h; Heating;86%
With perhydrodibenzo-18-crown-6; potassium hydroxide Heating;80%
With potassium hydroxide In dimethyl sulfoxide for 10h; Reflux;
α-hydroxyhippuric acid
19791-95-8, 19791-97-0, 16555-77-4

α-hydroxyhippuric acid

acetonitrile
75-05-8

acetonitrile

1-Benzamido-1-acetamidoacetic acid
128600-16-8

1-Benzamido-1-acetamidoacetic acid

Conditions
ConditionsYield
With trichlorophosphate at 80℃; for 0.08h;100%
acetonitrile
75-05-8

acetonitrile

methyl trifluoromethanesulfonate
333-27-7

methyl trifluoromethanesulfonate

N-methylacetonitrilium trifluoromethanesulphonate
76893-86-2

N-methylacetonitrilium trifluoromethanesulphonate

Conditions
ConditionsYield
for 18h; Ambient temperature;100%
94%
In dichloromethane at 70 - 80℃; for 0.166667h; Product distribution; other temperature, time; a series of nitriles investigated;78%
In benzene for 0.333333h; Heating;57%
acetonitrile
75-05-8

acetonitrile

ethanamine hydrochloride
557-66-4

ethanamine hydrochloride

Conditions
ConditionsYield
With hydrogenchloride; hydrogen In propan-1-ol; water at 60 - 70℃; under 375.038 Torr; for 18h; Flow reactor;100%
Stage #1: acetonitrile With cobalt pivalate; 1,1,3,3-Tetramethyldisiloxane; tert-butylisonitrile at 80℃; for 24h;
Stage #2: With hydrogenchloride In diethyl ether at 20℃; for 0.5h; Catalytic behavior; Reagent/catalyst; Temperature; Time;
96%
With hydrogenchloride; lithium borohydride; chloro-trimethyl-silane In tetrahydrofuran for 24h; Ambient temperature;75%
Stage #1: acetonitrile With ammonium hydroxide; hydrogen; cobalt(II) diacetate tetrahydrate; zinc trifluoromethanesulfonate; zinc In methanol at 120℃; under 30003 Torr; for 15h; Sealed tube; Autoclave;
Stage #2: With hydrogenchloride In diethyl ether
48%
Stage #1: acetonitrile With [2,6-η6:η1-bis(2,4,6-trimethylphenyl)phenylthiolato]triethylphosphineruthenium(II)tetrakis[3,5-bis(trifluoromethyl)phenyl]borate; diethylphenylsilane at 20℃; for 18h; Glovebox; Inert atmosphere;
Stage #2: With hydrogenchloride In diethyl ether at 20℃; for 1h; Glovebox; Inert atmosphere;
34%
1-Phenyl-2-propyn-1-ol
4187-87-5

1-Phenyl-2-propyn-1-ol

acetonitrile
75-05-8

acetonitrile

N-(α-phenylpropargyl)acetamide
123772-66-7

N-(α-phenylpropargyl)acetamide

Conditions
ConditionsYield
With sulfuric acid; sodium sulfate at -25 - 20℃; for 48h; Inert atmosphere;100%
With sulfuric acid; sodium sulfate at -20 - 20℃; for 48h; Inert atmosphere;97%
With sulfuric acid; sodium sulfate at -20 - 20℃; for 48h; Substitution; Ritter reaction;91%
tris(pentafluorophenyl)borate
1109-15-5

tris(pentafluorophenyl)borate

acetonitrile
75-05-8

acetonitrile

tris(perfluorophenyl)borane-acetonitrile adduct
212619-93-7

tris(perfluorophenyl)borane-acetonitrile adduct

Conditions
ConditionsYield
Inert atmosphere; Sealed tube;100%
In pentane Ar-atmosphere; pptn. Lewis base dropwise addn., stirring (room temp., 2 h); filtering, washing (pentane), drying (vac.); elem. anal.;94%
In acetonitrile; pentane stirring at room temp. for 1 h; evapn., drying (vac., 1E-5 Torr, room temp.); elem. anal.;89%
In pentane Schlenk techniques; MeCN added to suspn. of B(C6F5)3 (molar ratio 3.4:1) in pentane; stirred for 1 h; filtered; ppt. dried in vac.;78%
With 2,6-dimethylpyridine In toluene N2 glove box; mixt. 2,6-lutidine, B(C6F5)3 and MeCN (1:1:1 mol) in toluene stirred for 20 min; evapd. (vac.); NMR;
4-methoxy-aniline
104-94-9

4-methoxy-aniline

acetonitrile
75-05-8

acetonitrile

A

N,N-diethyl-4-methoxyaniline
15144-80-6

N,N-diethyl-4-methoxyaniline

B

4-methoxy-N-ethylaniline
104-48-3

4-methoxy-N-ethylaniline

Conditions
ConditionsYield
With ammonium formate; palladium on activated charcoal In water at 20℃; for 0.7h;A n/a
B 100%
With palladium 10% on activated carbon; hydrogen In methanol at 20℃; under 760.051 Torr; for 18h;
1-amino-3-methylbenzene
108-44-1

1-amino-3-methylbenzene

acetonitrile
75-05-8

acetonitrile

A

N-ethyl-m-toulidine
102-27-2

N-ethyl-m-toulidine

B

N,N-diethyl-m-toluidine

N,N-diethyl-m-toluidine

Conditions
ConditionsYield
With ammonium formate; palladium on activated charcoal In water at 20℃; for 0.8h;A 100%
B n/a
3,4,5-Trimethoxyaniline
24313-88-0

3,4,5-Trimethoxyaniline

acetonitrile
75-05-8

acetonitrile

N-ethyl-3,4,5-trimethoxyaniline
163629-15-0

N-ethyl-3,4,5-trimethoxyaniline

Conditions
ConditionsYield
With hydrogen; palladium on activated charcoal In methanol at 20℃; for 22h;100%
With palladium 10% on activated carbon; hydrogen In methanol at 20℃; under 760.051 Torr; for 22h;100%
allyl bromide
106-95-6

allyl bromide

acetonitrile
75-05-8

acetonitrile

2,2-bis(2-propenyl)-4-pentenenitrile
872278-20-1

2,2-bis(2-propenyl)-4-pentenenitrile

Conditions
ConditionsYield
Multistep reaction;100%
Stage #1: acetonitrile With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 0.25h;
Stage #2: allyl bromide In tetrahydrofuran at -78 - 20℃;
Stage #3: allyl bromide Further stages;
81%
Stage #1: acetonitrile With lithium diisopropyl amide In tetrahydrofuran at -78℃;
Stage #2: allyl bromide In tetrahydrofuran at 20℃;
Chlor(dimesityl)silan
50490-74-9

Chlor(dimesityl)silan

acetonitrile
75-05-8

acetonitrile

bis(2,4,6-trimethylphenyl)silanol
88589-59-7

bis(2,4,6-trimethylphenyl)silanol

Conditions
ConditionsYield
Stage #1: dimesitylchlorosilane; acetonitrile With n-butyllithium In tetrahydrofuran at -78 - 20℃;
Stage #2: With water; hydroxide at 22℃; Further stages.;
100%
methyl 3-methylbutanoate
556-24-1

methyl 3-methylbutanoate

acetonitrile
75-05-8

acetonitrile

5-methyl-3-oxo-hexanenitrile
64373-43-9

5-methyl-3-oxo-hexanenitrile

Conditions
ConditionsYield
With sodium hydride In tetrahydrofuran for 5.5h; Heating / reflux;100%
With sodium hydride In tetrahydrofuran for 5.5h; Heating / reflux;100%
With sodium hydride In tetrahydrofuran; mineral oil at 70℃; for 15h;98%
2-bromo-3-picoline
3430-17-9

2-bromo-3-picoline

acetonitrile
75-05-8

acetonitrile

(3-methyl-pyridin-2-yl)-acetonitrile
38203-11-1

(3-methyl-pyridin-2-yl)-acetonitrile

Conditions
ConditionsYield
With n-butyllithium In tetrahydrofuran; hexanes at -78℃; for 2.08333h;100%
With n-butyllithium In tetrahydrofuran; hexane at -78 - 20℃; for 4h;91%
palladium(0)bis(tricyclohexylphosphine)
33309-88-5

palladium(0)bis(tricyclohexylphosphine)

acetonitrile
75-05-8

acetonitrile

N,N'-dimethylaniliniumtetrakis(pentafluorophenyl)borate

N,N'-dimethylaniliniumtetrakis(pentafluorophenyl)borate

trans-[(Cy3P)2Pd(H)(MeCN)][B(C6F5)4]

trans-[(Cy3P)2Pd(H)(MeCN)][B(C6F5)4]

Conditions
ConditionsYield
at 20℃; Product distribution / selectivity;100%
bis(tricyclohexylphosphine)palladium diacetate
545401-38-5, 59840-38-9

bis(tricyclohexylphosphine)palladium diacetate

lithium(etherate)2.5 tetrakis(pentafluorophenyl)borate

lithium(etherate)2.5 tetrakis(pentafluorophenyl)borate

acetonitrile
75-05-8

acetonitrile

trans-[Pd(OAc)(P(Cy)3)2(MeCN)][B(C6F5)4]

trans-[Pd(OAc)(P(Cy)3)2(MeCN)][B(C6F5)4]

Conditions
ConditionsYield
for 3h;100%
Pd(O2CPh)2(P(Cy)3)2
164019-42-5

Pd(O2CPh)2(P(Cy)3)2

lithium(etherate)2.5 tetrakis(pentafluorophenyl)borate

lithium(etherate)2.5 tetrakis(pentafluorophenyl)borate

acetonitrile
75-05-8

acetonitrile

trans-(acetonitrile)(benzoato)bis(tricyclohexylphosphine)palladium(II) tetrakis(pentafluorophenyl)borate

trans-(acetonitrile)(benzoato)bis(tricyclohexylphosphine)palladium(II) tetrakis(pentafluorophenyl)borate

Conditions
ConditionsYield
In dichloromethane for 15h;100%
Pd(O2C-t-Bu)2(P(Cy)3)2
851368-19-9

Pd(O2C-t-Bu)2(P(Cy)3)2

lithium(etherate)2.5 tetrakis(pentafluorophenyl)borate

lithium(etherate)2.5 tetrakis(pentafluorophenyl)borate

acetonitrile
75-05-8

acetonitrile

trans-(acetonitrile)(trimethylacetato)bis(tricyclohexylphosphine)palladium(II) tetrakis(pentafluorophenyl)borate

trans-(acetonitrile)(trimethylacetato)bis(tricyclohexylphosphine)palladium(II) tetrakis(pentafluorophenyl)borate

Conditions
ConditionsYield
In dichloromethane for 5h;100%
ethyl trifluoroacetate,
383-63-1

ethyl trifluoroacetate,

acetonitrile
75-05-8

acetonitrile

3-cyano-1,1,1-trifluoroacetone
110234-68-9

3-cyano-1,1,1-trifluoroacetone

Conditions
ConditionsYield
With sodium hydride In tetrahydrofuran at 70℃; for 15h; Reflux;100%
Stage #1: acetonitrile With sodium hydride In 1,4-dioxane at 0 - 20℃;
Stage #2: ethyl trifluoroacetate, In 1,4-dioxane at 20 - 100℃; for 5.5h;
74%
With sodium hydride In tetrahydrofuran Heating / reflux;
acetonitrile
75-05-8

acetonitrile

methyl 9-[(tert-butyldimethylsilyl)oxy]-10-oxo-12(Z),15(Z)-octadecadienate
359643-46-2

methyl 9-[(tert-butyldimethylsilyl)oxy]-10-oxo-12(Z),15(Z)-octadecadienate

(12Z,15Z)-methyl 9-hydroxy-10-oxooctadeca-12,15-dienoate
359643-47-3

(12Z,15Z)-methyl 9-hydroxy-10-oxooctadeca-12,15-dienoate

Conditions
ConditionsYield
With hydrogen fluoride100%
Ac2 O

Ac2 O

acetonitrile
75-05-8

acetonitrile

MORPHIN
57-27-2

MORPHIN

3-acetylmorphine

3-acetylmorphine

Conditions
ConditionsYield
With sodium hydrogencarbonate In methanol; dichloromethane; water; toluene100%
6-methoxy-2-naphthoic acid methyl ester
5043-02-7

6-methoxy-2-naphthoic acid methyl ester

acetonitrile
75-05-8

acetonitrile

3-(6-methoxy-naphthalen-2-yl)-3-oxo-propionitrile
92163-27-4

3-(6-methoxy-naphthalen-2-yl)-3-oxo-propionitrile

Conditions
ConditionsYield
Stage #1: 6-methoxy-2-naphthoic acid methyl ester; acetonitrile With sodium hydride In toluene at 90℃; for 18h;
Stage #2: With hydrogenchloride; water In toluene pH=3;
100%
Stage #1: 6-methoxy-2-naphthoic acid methyl ester With sodium hydride In toluene at 90℃;
Stage #2: acetonitrile In toluene at 90℃;
Stage #3: With hydrogenchloride In water pH=3;
100%
Stage #1: 6-methoxy-2-naphthoic acid methyl ester; acetonitrile With sodium hydride In toluene at 90℃; for 18h;
Stage #2: With hydrogenchloride; water pH=3;
100%
methyl 3,4-dimethoxybenzoate
2150-38-1

methyl 3,4-dimethoxybenzoate

acetonitrile
75-05-8

acetonitrile

ω-cyano-3,4-dimethoxyacetophenone
4640-69-1

ω-cyano-3,4-dimethoxyacetophenone

Conditions
ConditionsYield
Stage #1: acetonitrile With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1h;
Stage #2: methyl 3,4-dimethoxybenzoate In tetrahydrofuran; hexane at -78 - -45℃; Further stages.;
100%
With sodium hydride In tetrahydrofuran for 6h; Cooling with ice; Reflux;96%
4-hydroxy[1]benzopyran-2-one
1076-38-6

4-hydroxy[1]benzopyran-2-one

4-bromo-benzaldehyde
1122-91-4

4-bromo-benzaldehyde

acetonitrile
75-05-8

acetonitrile

N-[(4-bromophenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]acetamide
1092452-47-5

N-[(4-bromophenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]acetamide

Conditions
ConditionsYield
With chlorosulfonic acid at 20℃; for 1h;100%
Stage #1: 4-hydroxy[1]benzopyran-2-one; 4-bromo-benzaldehyde; acetonitrile With phosphorus pentaoxide; Hexamethyldisiloxane at 20℃; for 3h;
Stage #2: With water cooling; Further stages.;
90%

75-05-8Downstream Products

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