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Benzonitrile
Cas No: 100-47-0
USD $ 3.0-3.0 / Kilogram 1 Kilogram 1-100 Metric Ton/Month Dayang Chem (Hangzhou) Co.,Ltd. Contact Supplier
High quality Benzonitrile supplier in China
Cas No: 100-47-0
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Benzonitrile
Cas No: 100-47-0
USD $ 12.0-12.0 / Kilogram 1 Kilogram 1000 Metric Ton/Year Jinan Finer Chemical Co., Ltd Contact Supplier
Benzonitrile,CAS 100-47-0
Cas No: 100-47-0
USD $ 1.0-1.0 / Metric Ton 1 Metric Ton 3000 Metric Ton/Year Hefei TNJ chemical industry co.,ltd Contact Supplier
Benzonitrile
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Benzonitrile
Cas No: 100-47-0
No Data 1 Kilogram 1 Metric Ton/Week Henan Allgreen Chemical Co.,Ltd Contact Supplier
Factory Supply Benzonitrile
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No Data 1 1 Ality Chemical Corporation Contact Supplier
Amadis Chemical offer CAS#100-47-0;CAT#A800213
Cas No: 100-47-0
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Benzonitrile
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USD $ 1.0-1.0 / Kilogram 1 Kilogram 2000 Metric Ton/Year Henan Sinotech Import&Export Corporation Contact Supplier
TIANFU-CHEM- Benzonitrile
Cas No: 100-47-0
No Data 1 Kilogram 10 Metric Ton/Month Henan Tianfu Chemical Co., Ltd. Contact Supplier

100-47-0 Usage

Uses

Manufacture of benzoguanamine; intermediate for rubber chemicals; solvent for nitrile rubber, spe- cialty lacquers, and many resins and polymers, and for many anhydrous metallic salts.

Production Methods

Benzonitrile can be prepared by one of the following methods: 1) on a small scale by the dehydration in an inert solvent with phosphorus oxychloride or benzenesulfonyl chloride and an organic amine; 2) from benzoic acid by heating with lead thiocyanate; 3) by heating sodium benzenesulfonate with sodium cyanide or by adding benzenediazonium chloride solution to a hot aq sodium cyanide solution containing cupric sulfate and distilling by ammoxidation of toluene.

Chemical Reactivity

Reactivity with Water No reaction; Reactivity with Common Materials: Will attack some plastics; Stability During Transport: Stable; Neutralizing Agents for Acids and Caustics: Not pertinent; Polymerization: Not pertinent; Inhibitor of Polymerization: Not pertinent.

Production Methods

Benzonitrile can be produced in high yield by the vapor-phase catalytic ammoxidation of toluene.

Hazard

High toxicity; absorbed by skin.

Shipping

UN2224 Benzonitrile, Hazard Class: 6.1; Labels: 6.1—Poisonous materials.

Occurrence

Benzonitrile is reported to be found in natural cocoa aroma), in milk products, roasted filberts and peanuts and cooked trassi . Benzonitrile also has been detected in the thermal decomposition products of flexible polyurethane foam.

Uses

The most important commercial use for benzonitrile is the synthesis of benzoguanamine, which is a derivative of melamine and is used in protective coatings and molding resins.

Chemical Properties

When heated to decomposition, benzonitrile emits toxic hydrogen cyanide and oxides of nitrogen (HSDB 1988).

Air & Water Reactions

Slightly soluble in water.

Definition

ChEBI: A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group.

Industrial uses

Benzonitrile is used as an intermediate for rubber chemicals and as a solvent for nitrile rubber, specialty lacquers, many resins, polymers and for many anhydrous metallic salts (HSDB 1988; Hawley 1981). It is principally used as an intermediate for benzoguanamine (HSDB 1988). It is also used as an additive in nickel-plating baths, separating naphthalene and alkylnaphthalenes from non-aromatics by azetropic distillation; as jet-fuel additive; in cotton bleaching baths; as a drying additive for acrylic fibers; and in the removal of titanium tetrachloride and vanadium oxychloride from silicon tetrachloride (HSDB 1988; Smiley 1981). Benzonitrile is also used in perfumes at a maximum level of 0.2% in the final product (Opdyke 1979).

General Description

Benzonitrile is a clear colorless liquid with an almond-like odor. Flash point 161°F. Denser (at 8.4 lb / gal) than water and slightly soluble in water. Used as a specialty solvent and to make other chemicals.

Health Hazard

Following an occupational accident in which a worker's head and clothing were drenched with benzonitrile (Zeller et al 1969), the worker suffered severe respiratory distress and tonic convulsions between periods of unconsciousness which lasted for 75 min. Thereafter he gradually recovered, but several years later he experienced episodes of unconsciousness which might have been related to the benzonitrile exposure. Extensive reddening and blister formation resulted from accidental exposure of human skin to benzonitrile (Zeller et al 1969). A maximization test (Kligman 1966; Kligman and Epstein 1975) was also carried out on 35 volunteers. Benzonitrile was tested at a concentration of 2% in petrolatum on 27 volunteers in a mixed panel, and was found to produce no sensitization reactions after a 48 h closed-patch test (Opdyke 1979).

Synthesis Reference(s)

Chemistry Letters, 13, p. 1913, 1984Journal of the American Chemical Society, 111, p. 4903, 1989 DOI: 10.1021/ja00195a050Tetrahedron Letters, 11, p. 2085, 1970

Fire Hazard

Special Hazards of Combustion Products: Toxic hydrogen cyanide and oxides of nitrogen may form in fire.

Purification Methods

Dry benzonitrile with CaSO4, CaCl2, MgSO4 or K2CO3, and distil it from P2O5 in an all-glass apparatus, under reduced pressure (b 69o/10mm), collecting the middle fraction. Distillation from CaH2 causes some decomposition of benzonitrile. Isonitriles can be removed by preliminary treatment with conc HCl until the odour of isonitrile (carbylamine) has gone, followed by preliminary drying with K2CO3. (This treatment also removes amines.) Steam distil (to remove small quantities of carbylamine). The distillate is extracted into ether, washed with dilute Na2CO3, dried overnight with CaCl2, and the ether is removed by evaporation. The residue is distilled at 40mm (b 96o) [Kice et al. J Am Chem Soc 82 834 1960]. Conductivity grade benzonitrile (specific conductance 2 x 10-8 mho) is obtained by treatment with anhydrous AlCl3, followed by rapid distillation at 40-50o under vacuum. After washing with alkali and drying with CaCl2, the distillate is redistilled in a vacuum several times at 35o before fractionally crystallising several times by partial freezing. It is dried over finely divided activated alumina from which it is withdrawn when required [Van Dyke & Harrison J Am Chem Soc 73 402 1951]. [Beilstein 9 IV 892.]

Metabolism

Benzonitrile is mainly hydroxylated in vivo to cyanophenols, a small amount being hydrolysed to benzoic acid (Williams 1959). Benzonitrile also forms 6>-hydroxybenzonitrile, m-hydroxybenzonitrile, and /p-hydroxybenzonitrile in rabbits (HSDB 1988). In rabbit, 50% of a dose of 150 mg/kg was converted to conjugated cyanophenols and 10% of the benzonitrile fed was excreted as benzoic acid. Hydrogen cyanide is not a metabolite of benzonitrile (Williams 1959) and cyanide was not found to be formed by benzonitrile either in vivo or in vitro (Tanii and Hashimoto 1984). The in vivo microsomal hydroxylation of specifically deuterated benzonitrile in the rat yielded mainly 4-hydroxybenzonitrile with 41% retention of deuterium (Daly et al 1968).

Waste Disposal

(1) Mix with calcium hypochlorite and flush to sewer with water or (2) incinerate.

Safety Profile

Poison by intraperitoneal andsubcutaneous routes. Moderately toxic by ingestion,inhalation, and skin contact. A skinirritant. Combustible liquid. When heated todecomposition it emits toxic fumes of CN- and NOx.

Potential Exposure

Bezonitrile is used as an electroplating agent; in organic synthesis of pharmaceuticals; dyestuffs; rubber chemicals; as a solvent and chemical intermediate.

Health Hazard

Benzonitrile may enter the human body by ingestion, absorption through the skin, or inhalation. The earliest symptoms of cyano compound intoxication may be weakness, headaches, confusion, and occasionally nausea and vomiting. The respiratory rate and depth will usually be increased at the beginning and at later stages become slow and gasping. Blood pressure is usually normal, especially in the mild or moderately severe cases, although the pulse rate is usually more rapid than normal.

Chemical Properties

Bezonitrile is a colorless, oily liquid. It has an almond odor.

Incompatibilities

May form explosive mixture with air. Strong acids which can release hydrogen cyanide. Incompatible with oxidizers (chlorates, nitrates, peroxides, permanganates, perchlorates, chlorine, bromine, fluorine, etc.); contact may cause fires or explosions. Keep away from alkaline materials, strong bases, strong acids, oxoacids, epoxides. Nitriles may polymerize in the presence of metals and some metal compounds. They are incompatible Benzonitrile 403 with acids; mixing nitriles with strong oxidizing acids can lead to extremely violent reactions. Nitriles are generally incompatible with other oxidizing agents such as peroxides and epoxides. The combination of bases and nitriles can produce hydrogen cyanide. Nitriles are hydrolyzed in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). These reactions generate heat. Peroxides convert nitriles to amides. Nitriles can react vigorously with reducing agents. Acetonitrile and propionitrile are soluble in water, but nitriles higher than propionitrile have low aqueous solubility. They are also insoluble in aqueous acids.

Reactivity Profile

The cyano group can be readily hydrolyzed in the presence of mineral acids to produce stable, moderately toxic benzoic acid . When heated to decomposition, Benzonitrile emits highly toxic fumes of nitrogen oxides and hydrogen cyanide [Sax, 9th ed., 1996, p. 353].
InChI:InChI:1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

100-47-0 Well-known Company Product Price

Brand (Code)Product description CAS number Packaging Price Detail
Alfa Aesar (A11173)  Benzonitrile, 99%    100-47-0 100g 273.0CNY Detail
Alfa Aesar (A11173)  Benzonitrile, 99%    100-47-0 500g 416.0CNY Detail
Alfa Aesar (A11173)  Benzonitrile, 99%    100-47-0 2500g 1324.0CNY Detail
Sigma-Aldrich (294098)  Benzonitrile  anhydrous, ≥99% 100-47-0 294098-100ML 1,370.07CNY Detail
Sigma-Aldrich (294098)  Benzonitrile  anhydrous, ≥99% 100-47-0 294098-1L 2,858.31CNY Detail
Sigma-Aldrich (B8959)  Benzonitrile  ReagentPlus®, 99% 100-47-0 B8959-100ML 273.78CNY Detail
Sigma-Aldrich (B8959)  Benzonitrile  ReagentPlus®, 99% 100-47-0 B8959-1L 409.50CNY Detail
Sigma-Aldrich (B8959)  Benzonitrile  ReagentPlus®, 99% 100-47-0 B8959-20L 6,343.74CNY Detail
Sigma-Aldrich (270318)  Benzonitrile  for HPLC, 99.9% 100-47-0 270318-100ML 1,333.80CNY Detail
Sigma-Aldrich (270318)  Benzonitrile  for HPLC, 99.9% 100-47-0 270318-1L 2,610.27CNY Detail

100-47-0SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name benzonitrile

1.2 Other means of identification

Product number -
Other names Benzonitrile

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Intermediates
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:100-47-0 SDS

100-47-0Synthetic route

benzamide
55-21-0

benzamide

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With phosphorus pentoxide In methanol at 20℃; for 1h;100%
With oxalyl dichloride; triethylamine; Triphenylphosphine oxide In acetonitrile at 20℃; for 0.166667h; Solvent;98%
With trimethylsilylphosphate for 0.666667h; Heating;97%
benzaldehyde
100-52-7

benzaldehyde

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With iron(III) chloride; hydroxylamine hydrochloride In dimethyl sulfoxide Molecular sieve;100%
With [bis(acetoxy)iodo]benzene; ammonium bicarbonate In methanol; water at 36℃; for 12h; Sealed tube;100%
With N-(4-sulphonic acid)butylpyridinium hydrogen sulphate; 1-sulfobutylpyridine hydrogensulfate hydroxylamine In toluene at 100℃; under 760.051 Torr; for 2h; Temperature; Solvent; Reagent/catalyst;100%
Benzaldoxime
932-90-1

Benzaldoxime

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With nickel(II) chloride dihydrate In acetonitrile at 80℃; Molecular sieve; Inert atmosphere;100%
With oxalyl dichloride; triethylamine In dimethyl sulfoxide; acetonitrile at 20℃; for 0.333333h; Reagent/catalyst; Swern Oxidation;100%
With zinc trifluoromethanesulfonate In toluene at 100℃; for 24h;99%
benzoyl cyanide
613-90-1

benzoyl cyanide

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0) In benzene at 120℃; for 12h; Product distribution; other acyl cyanides, var. solvents, temp. and time;100%
With tris(dibenzylideneacetone)dipalladium(0) chloroform complex; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In toluene at 180℃; for 24h; Temperature; Glovebox; Inert atmosphere; Sealed tube;95 %Chromat.
4-Cyanochlorobenzene
623-03-0

4-Cyanochlorobenzene

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With potassium tert-butylate; N,N-dimethyl-formamide at 35℃; for 24h; Schlenk technique; Inert atmosphere; Irradiation;100%
With C60H48BP3Pd; potassium formate; [2.2.2]cryptande In tetrahydrofuran at 60℃; for 72h; Schlenk technique; Inert atmosphere;99%
With formic acid; Cyclohexanethiol; 10-phenyl-10H-phenothiazine; N-ethyl-N,N-diisopropylamine In acetonitrile at 20℃; under 2625.26 Torr; for 0.05h; Catalytic behavior; Reagent/catalyst; Time; Wavelength; Irradiation; Flow reactor;96%
Conditions
ConditionsYield
With triethylamine; 2,4-Dichloro-5-nitropyrimidine In acetonitrile for 5h; Ambient temperature;100%
With 1,3,5-trichloro-2,4,6-triazine In N,N-dimethyl-formamide at 20℃; Beckmann rearrangement;100%
With oxalyl dichloride; Triphenylphosphine oxide In chloroform at 20℃; for 1h;99%
benzamide
55-21-0

benzamide

chloro(tert-butyl)diethylamino(methylene)phosphorane
78303-22-7

chloro(tert-butyl)diethylamino(methylene)phosphorane

A

benzonitrile
100-47-0

benzonitrile

B

C9H22Cl2NP

C9H22Cl2NP

C

P-tert-butyl-N,N-diethyl-P-methylphosphinic amide

P-tert-butyl-N,N-diethyl-P-methylphosphinic amide

Conditions
ConditionsYield
In diethyl ether -10 dec C, then +20 deg C.;A 70%
B 100%
C 85%
(E)-benzaldehyde O-pivaloyloxime
149540-88-5

(E)-benzaldehyde O-pivaloyloxime

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With triethylamine In acetonitrile at 25℃; Rate constant; Mechanism; variation of base/solvent system;100%
With diisobutylamine In acetonitrile at 20℃; for 10h;94 %Chromat.
With diisopropylamine In acetonitrile at 25℃; Kinetics;
C12H14(2)HNO2
149540-89-6

C12H14(2)HNO2

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With triethylamine In acetonitrile at 25℃; Rate constant; variation of base/solvent system;100%
chlorobenzene
108-90-7

chlorobenzene

potassium ferrocyanide

potassium ferrocyanide

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With sodium carbonate; palladium diacetate In 1-methyl-pyrrolidin-2-one; Hexadecane at 140℃; for 16h; Product distribution / selectivity;100%
With [Pd{C6H3(CH2CH2NH2)-4-OMe-5-κ2-C,N}(μ-Br)]2; potassium carbonate In N,N-dimethyl-formamide at 130℃; for 0.166667h; Microwave irradiation;94%
With sodium carbonate; palladium diacetate; tri-tert-butyl phosphine In 1-methyl-pyrrolidin-2-one; Hexadecane at 140℃; for 16h; Product distribution / selectivity;88%
o-cyanobromobenzene
2042-37-7

o-cyanobromobenzene

A

biphenyl-2,2'-dicarbonitrile
4341-02-0

biphenyl-2,2'-dicarbonitrile

B

benzonitrile
100-47-0

benzonitrile

C

2-cyanophenylzinc bromide
131379-17-4

2-cyanophenylzinc bromide

Conditions
ConditionsYield
With trifluoroacetic acid; cobalt(II) bromide; zinc dibromide In acetonitrile the mixt. in CH3CN was stirred at room temp., then arylbromide was added, stirred at room temp.; GC analysis;A 0%
B 0%
C 100%
(η5-indenyl)(η1-phenylacetylide)bis(triphenylphosphine)ruthenium

(η5-indenyl)(η1-phenylacetylide)bis(triphenylphosphine)ruthenium

nitrogen(II) oxide
10102-43-9

nitrogen(II) oxide

A

((η5-indenyl)(carbonyl)bis(triphenylphosphine)ruthenium) perchlorate * 0.5CH2Cl2

((η5-indenyl)(carbonyl)bis(triphenylphosphine)ruthenium) perchlorate * 0.5CH2Cl2

B

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With NaClO4; CH2Cl2 In dichloromethane room temp., 15 min;A 80%
B 100%
With CH2Cl2 In dichloromethane room temp., 15 min;A n/a
B 73%
bromobenzene
108-86-1

bromobenzene

potassium ferrocyanide

potassium ferrocyanide

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With sodium carbonate; palladium diacetate In 1-methyl-pyrrolidin-2-one; Hexadecane at 140℃; for 16h; Product distribution / selectivity;100%
With [Pd{C6H3(CH2CH2NH2)-4-OMe-5-κ2-C,N}(μ-Br)]2; potassium carbonate In N,N-dimethyl-formamide at 130℃; for 0.116667h; Microwave irradiation;95%
With 1-methyl-pyrrolidin-2-one; 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; sodium carbonate at 120℃; for 12h; Schlenk technique; Inert atmosphere;95%
benzenecarbothioamide
2227-79-4

benzenecarbothioamide

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With oxygen; sodium hydroxide In tetrahydrofuran; water at 20℃; for 3h;99%
With p-methoxybenzenetellurinic acid anhydride In dichloromethane for 0.5h; Ambient temperature;95%
With bis(4-methoxyphenyl)telluride; tetrabutylammonium acetate In water; acetonitrile electrolysis;95%
benzylamine
100-46-9

benzylamine

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With oxygen In acetone at 20℃; for 5.3h; Electrochemical reaction;99%
With aluminum oxide In N,N-dimethyl-formamide at 120℃; for 6h; Catalytic behavior; Reagent/catalyst; Inert atmosphere;99%
With water; potassium hydroxide at 25℃; pH=13.6; Electrochemical reaction;98%
benzyl alcohol
100-51-6

benzyl alcohol

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With ammonium hydroxide; oxygen In tert-Amyl alcohol at 130℃; under 3750.38 Torr; for 24h; Reagent/catalyst; Solvent;99%
With ammonia; oxygen In tert-Amyl alcohol; water at 100℃; under 3750.38 Torr; for 5h; Autoclave; High pressure;99%
With ammonia at 320℃; for 2h; Catalytic behavior; Reagent/catalyst; Temperature; Flow reactor;98%
2-Chlorobenzonitrile
873-32-5

2-Chlorobenzonitrile

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With ammonium formate In water at 20℃; for 6h;99%
With Triethoxysilane; C20H24N4Ni; sodium t-butanolate In toluene at 80℃; for 8h; Kumada Cross-Coupling; Inert atmosphere; Schlenk technique;83%
With cyclohexa-1,4-diene; 9-ethyl-N3,N3,N6,N6,-tetramethyl-9H-carbazole-3,6-diamine; N-ethyl-N,N-diisopropylamine In N,N-dimethyl acetamide at 23℃; for 0.8h; Inert atmosphere; UV-irradiation; Schlenk technique;83%
bromobenzene
108-86-1

bromobenzene

potassium hexacyanoferrate(II) trihydrate

potassium hexacyanoferrate(II) trihydrate

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With Palladium Nanoparticles with two shape-persistent covalent cages CC1' In N,N-dimethyl-formamide at 140℃; for 15h; Reagent/catalyst; Inert atmosphere;99%
With tetrabutylammomium bromide; copper(II) acetate monohydrate; potassium iodide; N,N`-dimethylethylenediamine In water at 20 - 140℃; Microwave irradiation;89%
With sodium carbonate In N,N-dimethyl-formamide at 110℃; for 20h; Catalytic behavior; Sealed tube;99 %Chromat.
iodobenzene
591-50-4

iodobenzene

potassiumhexacyanoferrate(II) trihydrate

potassiumhexacyanoferrate(II) trihydrate

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With sodium carbonate In N,N-dimethyl-formamide at 120℃; for 12h; Catalytic behavior; Reagent/catalyst; Solvent; Time; Temperature; Inert atmosphere;99%
With sodium carbonate In N,N-dimethyl-formamide at 120℃; for 3h;95%
With [Pd{C6H4(CH2N(CH2Ph)2)}(μ-Br)]2; tetrabutylammomium bromide; potassium carbonate In N,N-dimethyl-formamide at 130℃; for 0.0833333h; Microwave irradiation;92%
2-iodobenzonitrile
4387-36-4

2-iodobenzonitrile

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With triethylamine In water at 25℃; for 1h; UV-irradiation;99%
With triethylamine In tetrahydrofuran at 20℃; for 12h; Irradiation; Inert atmosphere; Sealed tube;80.7%
With triethylamine; Lumogen F Orange 240 In N,N-dimethyl-formamide at 40℃; for 4h; Irradiation;98 %Chromat.
4-Cyanochlorobenzene
623-03-0

4-Cyanochlorobenzene

isopropyl alcohol
67-63-0

isopropyl alcohol

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With sodium hydroxide at 24.84℃; under 760.051 Torr; for 96h; Inert atmosphere; UV-irradiation; Sealed tube;99%
(E)-2-hydroxy-2-methyl-1-phenylpropan-1-one O-acetyl oxime

(E)-2-hydroxy-2-methyl-1-phenylpropan-1-one O-acetyl oxime

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With copper(l) iodide In dimethyl sulfoxide at 90℃; for 12h;99%
benzaldehyde oxime benzoyl ester
3848-27-9

benzaldehyde oxime benzoyl ester

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With iron(III) chloride; 2,6-di-tert-butyl-4-methyl-phenol In dichloromethane; toluene at 20℃; for 0.0333333h; Reagent/catalyst;99%
With iron(III) chloride; 2,6-di-tert-butyl-4-methyl-phenol In toluene at 20℃; for 0.0333333h; Catalytic behavior; Reagent/catalyst; Solvent; Schlenk technique;64%
syn-O-(4-Chlorbenzoyl)-benzaldoxim
18322-87-7, 63561-63-7

syn-O-(4-Chlorbenzoyl)-benzaldoxim

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With iron(III) chloride; 2,6-di-tert-butyl-4-methyl-phenol In dichloromethane; toluene at 20℃; for 0.05h;99%
C15H13NO3

C15H13NO3

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With iron(III) chloride; 2,6-di-tert-butyl-4-methyl-phenol In dichloromethane; toluene at 20℃; for 0.05h;99%
iodobenzene
591-50-4

iodobenzene

potassium cyanide
151-50-8

potassium cyanide

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With tris(dibenzylideneacetone)dipalladium(0) chloroform complex; 1,1'-bis-(diphenylphosphino)ferrocene In various solvent(s) at 60℃; for 1h;98%
With tris(dibenzylideneacetone)dipalladium(0) chloroform complex; 1,1'-bis-(diphenylphosphino)ferrocene In various solvent(s) at 60℃; for 1h; other catalyst, other solvent, other temperature;98%
Stage #1: potassium cyanide; (E)-N1,N1-dimethyl-N2-(pyridin-2-ylmethylene)ethane-1,2-diamine; copper(I) oxide at 100℃;
Stage #2: iodobenzene In N,N-dimethyl-formamide at 110℃; for 24h; Product distribution / selectivity;
83%
Stage #1: potassium cyanide; copper(I) oxide; trans-N,N'-bis(pyridin-2-ylmethylene)cyclohexane-1,2-diamine at 100℃;
Stage #2: iodobenzene In N,N-dimethyl-formamide at 110℃; for 24 - 48h; Product distribution / selectivity;
73.7%
With copper(l) iodide; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran for 1h; Substitution; Heating;
2-nitropropane
79-46-9

2-nitropropane

3-diazo-5-phenyl-3H-1,2,4-triazole
80670-36-6

3-diazo-5-phenyl-3H-1,2,4-triazole

A

benzonitrile
100-47-0

benzonitrile

B

acetone oxime
127-06-0

acetone oxime

Conditions
ConditionsYield
at 80℃; Yields of byproduct given;A n/a
B 98%
α-nitrobenzyl phenyl sulfone
21272-78-6

α-nitrobenzyl phenyl sulfone

A

Benzenethiosulfonic acid; compound with ammonia
77853-07-7

Benzenethiosulfonic acid; compound with ammonia

B

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With sulfur; ammonia at 100℃; for 4h;A 98%
B 70%
N-(p-tolylsulfonyl)dibenzylselenimide
55986-20-4

N-(p-tolylsulfonyl)dibenzylselenimide

benzenecarbothioamide
2227-79-4

benzenecarbothioamide

A

dibenzyl selenide
1842-38-2

dibenzyl selenide

B

toluene-4-sulfonamide
70-55-3

toluene-4-sulfonamide

C

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
In methanol for 0.5h; Mechanism; Ambient temperature;A 98%
B 98%
C 81%
4-hydroxy-4-octyl-3-phenylisoxazoline-5-one
80503-58-8

4-hydroxy-4-octyl-3-phenylisoxazoline-5-one

A

2-oxodecanoic acid
333-60-8

2-oxodecanoic acid

B

benzonitrile
100-47-0

benzonitrile

Conditions
ConditionsYield
With 2,6-dichloro-benzonitrile In benzene for 3h; Heating;A 98%
B n/a
benzonitrile
100-47-0

benzonitrile

5-Phenyl-1H-tetrazole
18039-42-4

5-Phenyl-1H-tetrazole

Conditions
ConditionsYield
With sodium azide In dimethyl sulfoxide at 140℃; for 1h; Solvent; Time; Temperature;100%
With sodium azide In dimethyl sulfoxide at 120℃; for 0.166667h; Catalytic behavior; Solvent; Reagent/catalyst; Temperature; Green chemistry;100%
With sodium azide In N,N-dimethyl-formamide at 120℃; for 8h; Catalytic behavior; Reagent/catalyst; Solvent; Green chemistry;100%
benzonitrile
100-47-0

benzonitrile

2,4,6-triphenyl-1,3,5-triazine
493-77-6

2,4,6-triphenyl-1,3,5-triazine

Conditions
ConditionsYield
With ammonia; lanthanum(lll) triflate at 200℃; for 24h; in a stainless steel pressure vessel;100%
With samarium diiodide; hexan-1-amine at 80℃; for 3h; cyclotrimerization;96%
With samarium diiodide; hexan-1-amine at 80℃; for 3h; Product distribution; Further Variations:; Reagents; Temperatures; nitrile:amine mole ratio; cyclotrimerization;96%
benzonitrile
100-47-0

benzonitrile

benzamide
55-21-0

benzamide

Conditions
ConditionsYield
With water; nitrile hydratase from Rhodococcus rhodochrous J1 at 25℃; for 24h; K2HPO4-KH2PO4 puffer pH=8.0;100%
With manganese(IV) oxide; silica gel In 2,2,4-trimethylpentane for 2h; Heating;100%
With sodium hydroxide; trisodium tris(3-sulfophenyl)phosphine; water; chloro(1,5-cyclooctadiene)rhodium(I) dimer In ethyl acetate at 90℃; for 24h; pH=11.7; hydration;100%
benzonitrile
100-47-0

benzonitrile

benzenecarbothioamide
2227-79-4

benzenecarbothioamide

Conditions
ConditionsYield
With pyridine; diammonium sulfide; triethylamine In water at 50℃;100%
With sodium hydrogensulfide; diethyl amine hydrochloride In 1,4-dioxane; water at 55℃; for 6h;98%
With diisopropyldithiophosphoric acid In methanol at 60℃; for 4h;97%
benzonitrile
100-47-0

benzonitrile

N-hydroxybenzenecarboximidamide
613-92-3

N-hydroxybenzenecarboximidamide

Conditions
ConditionsYield
With sodium hydroxide; hydroxylamine hydrochloride In methanol Heating;100%
With hydroxylamine In ethanol; water for 48h; Heating / reflux;100%
With hydroxylamine In ethanol; water Reflux;100%
benzonitrile
100-47-0

benzonitrile

benzoic acid
65-85-0

benzoic acid

Conditions
ConditionsYield
With water at 45℃; pH=7.2; Microbiological reaction; aq. buffer;100%
With potassium tert-butylate; water In isopropyl alcohol at 25℃; Inert atmosphere;100%
With benzene-1,2-dicarboxylic acid at 250℃; under 7600 Torr; for 0.25h; microwave irradiation;99%
benzonitrile
100-47-0

benzonitrile

benzylamine
100-46-9

benzylamine

Conditions
ConditionsYield
With lithium borohydride; 9-methoxy-9-BBN In diethyl ether at 25℃; for 5h; Product distribution; rate of reduction;100%
With borane N-ethyl-N-isopropylaniline complex In tetrahydrofuran for 0.1h; Heating;100%
With hydrogen; palladium In methanol at 20℃; for 432h;100%
benzonitrile
100-47-0

benzonitrile

selenobenzamide
5977-82-2

selenobenzamide

Conditions
ConditionsYield
Stage #1: benzonitrile With woollins’ reagent In toluene for 4h; Heating;
Stage #2: With water In toluene for 1h;
100%
With selenium; sodium tetrahydroborate In pyridine; ethanol Heating;98%
Stage #1: benzonitrile With woollins’ reagent In toluene under 760.051 Torr; for 8h; Inert atmosphere; Schlenk technique; Reflux;
Stage #2: With water In toluene at 90℃; under 760.051 Torr; for 1h; Inert atmosphere; Schlenk technique; Reflux;
98%
benzonitrile
100-47-0

benzonitrile

dimethyl amine
124-40-3

dimethyl amine

N,N-Dimethyl-benzamidine
20548-18-9, 39116-58-0

N,N-Dimethyl-benzamidine

Conditions
ConditionsYield
Stage #1: dimethyl amine With n-butyllithium In diethyl ether; hexane at -20℃; for 0.166667h;
Stage #2: benzonitrile at -20℃; for 1h;
100%
α-picoline
109-06-8

α-picoline

benzonitrile
100-47-0

benzonitrile

N-((E)-1-Phenyl-2-pyridin-2-yl-vinyl)-benzamide

N-((E)-1-Phenyl-2-pyridin-2-yl-vinyl)-benzamide

Conditions
ConditionsYield
With phenyllithium In diethyl ether for 2.5h; Heating;100%
1-indoline
496-15-1

1-indoline

benzonitrile
100-47-0

benzonitrile

7-benzoyl-1H-indoline
33244-57-4

7-benzoyl-1H-indoline

Conditions
ConditionsYield
Stage #1: 1-indoline; benzonitrile With aluminum (III) chloride; water; boron trichloride In dichloromethane; toluene at 110℃;
Stage #2: With hydrogenchloride; water In dichloromethane; toluene at 80℃; for 1h;
100%
Stage #1: 1-indoline; benzonitrile With aluminum (III) chloride; boron trichloride In dichloromethane; toluene at 0 - 110℃;
Stage #2: With hydrogenchloride; water at 80℃; for 1h;
100%
With aluminum (III) chloride; boron trichloride In toluene Friedel-Crafts Acylation; Inert atmosphere; Reflux;84%
dimethylacetylene
503-17-3

dimethylacetylene

benzonitrile
100-47-0

benzonitrile

2,3,4,5-tetramethyl-6-phenylpyridine
80206-51-5

2,3,4,5-tetramethyl-6-phenylpyridine

Conditions
ConditionsYield
(η3-allyl)(η5-pentamethylcyclopentadienyl)cobalt In hexane at 20℃; for 72h;100%
With aluminium trichloride 1.) CH2Cl2, -85 deg C, 2.) -50 deg C; Yield given. Multistep reaction;
benzonitrile
100-47-0

benzonitrile

3β-acetoxy-16β,17β-epoxymethyleneandrost-5-ene
20046-60-0, 38774-32-2

3β-acetoxy-16β,17β-epoxymethyleneandrost-5-ene

C29H37NO3*BF4(1-)*H(1+)

C29H37NO3*BF4(1-)*H(1+)

Conditions
ConditionsYield
With tetrafluoroboric acid diethyl ether In diethyl ether; dichloromethane for 30h; Ambient temperature;100%
benzonitrile
100-47-0

benzonitrile

benzylamine hydrochloride
3287-99-8, 39110-74-2

benzylamine hydrochloride

Conditions
ConditionsYield
With hydrogenchloride; hydrogen In propan-1-ol; water at 60℃; under 375.038 Torr; for 18h; Flow reactor;100%
Stage #1: benzonitrile 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;
99%
Stage #1: benzonitrile With hydrogen at 130℃; under 750.075 Torr; for 6h;
Stage #2: Acidic conditions; chemoselective reaction;
99%
benzonitrile
100-47-0

benzonitrile

2-iodobenzonitrile
4387-36-4

2-iodobenzonitrile

Conditions
ConditionsYield
Stage #1: benzonitrile With Li(2,2,6,6-tetramethylpiperidide)*Al(iBu)3 In tetrahydrofuran; hexane at -78℃; for 2h;
Stage #2: With iodine In tetrahydrofuran; hexane at 0℃; for 1h;
100%
Stage #1: benzonitrile With Li(2,2,6,6-tetramethylpiperidide)*Al(iBu)3 In tetrahydrofuran; hexane at -78℃; for 2h;
Stage #2: With iodine In tetrahydrofuran; hexane at -78 - 0℃; for 1h;
100%
Stage #1: benzonitrile With 2,2,6,6-tetramethylpiperidin-4-yl heptanoate; n-butyllithium; dichloro(N,N,N’,N‘-tetramethylethylenediamine)zinc In tetrahydrofuran; hexane at 0 - 20℃; Inert atmosphere;
Stage #2: With iodine In tetrahydrofuran; hexane Inert atmosphere;
100%
benzonitrile
100-47-0

benzonitrile

N-hydroxyl-benzamidine
613-92-3

N-hydroxyl-benzamidine

Conditions
ConditionsYield
With hydroxylamine In ethanol for 1h; Heating / reflux;100%
With hydroxylamine In ethanol for 1h; Reflux;100%
With hydroxylamine hydrochloride; sodium carbonate In ethanol for 17h; Reflux;100%
1,2,3,4-tetrahydroisoquinoline
635-46-1

1,2,3,4-tetrahydroisoquinoline

benzonitrile
100-47-0

benzonitrile

phenyl(1,2,3,4-tetrahydroquinolin-8-yl)methanone
28748-92-7

phenyl(1,2,3,4-tetrahydroquinolin-8-yl)methanone

Conditions
ConditionsYield
Stage #1: 1,2,3,4-tetrahydroisoquinoline; benzonitrile With aluminum (III) chloride; water; boron trichloride In dichloromethane; toluene at 110℃;
Stage #2: With hydrogenchloride; water In dichloromethane; toluene at 80℃; for 1h;
100%
Stage #1: 1,2,3,4-tetrahydroisoquinoline; benzonitrile With aluminum (III) chloride; boron trichloride In dichloromethane; toluene at 0 - 110℃;
Stage #2: With hydrogenchloride; water at 80℃; for 1h;
100%
With aluminium trichloride; boron trichloride In 1,2-dichloro-ethane Acylation;
(2-picolyl)trimethylsilane
17881-80-0

(2-picolyl)trimethylsilane

benzonitrile
100-47-0

benzonitrile

C16H21N2Si(1-)

C16H21N2Si(1-)

Conditions
ConditionsYield
Stage #1: (2-picolyl)trimethylsilane With lithium diisopropyl amide In tetrahydrofuran at -80℃; for 1h;
Stage #2: benzonitrile In tetrahydrofuran at -80 - 20℃; for 3h;
100%
N,N-dimethyl(trimethylsilyl)acetamide
23184-28-3

N,N-dimethyl(trimethylsilyl)acetamide

benzonitrile
100-47-0

benzonitrile

C14H23N2OSi(1-)

C14H23N2OSi(1-)

Conditions
ConditionsYield
Stage #1: N,N-dimethyl(trimethylsilyl)acetamide With n-butyllithium In tetrahydrofuran; hexane at -80℃; for 1h;
Stage #2: benzonitrile In tetrahydrofuran at -80 - 20℃; for 3h;
100%
benzonitrile
100-47-0

benzonitrile

allyl bromide
106-95-6

allyl bromide

ethyl(diphenyl)phosphine borane

ethyl(diphenyl)phosphine borane

1-allyl-4-(1-diphenylphosphanyl-ethyl)-cyclohexa-2,5-dienecarbonitrile; compound with borane

1-allyl-4-(1-diphenylphosphanyl-ethyl)-cyclohexa-2,5-dienecarbonitrile; compound with borane

Conditions
ConditionsYield
Stage #1: benzonitrile; ethyl(diphenyl)phosphine borane With N,N,N,N,N,N-hexamethylphosphoric triamide; sec.-butyllithium In tetrahydrofuran at -90℃; for 0.5h;
Stage #2: allyl bromide In tetrahydrofuran at -90℃; for 2h;
100%
benzonitrile
100-47-0

benzonitrile

ethyl(diphenyl)phosphine borane

ethyl(diphenyl)phosphine borane

methyl iodide
74-88-4

methyl iodide

4-(1-diphenylphosphanyl-ethyl)-1-methyl-cyclohexa-2,5-dienecarbonitrile; compound with borane

4-(1-diphenylphosphanyl-ethyl)-1-methyl-cyclohexa-2,5-dienecarbonitrile; compound with borane

Conditions
ConditionsYield
Stage #1: benzonitrile; ethyl(diphenyl)phosphine borane With N,N,N,N,N,N-hexamethylphosphoric triamide; sec.-butyllithium In tetrahydrofuran at -90℃; for 0.5h;
Stage #2: methyl iodide In tetrahydrofuran at -90℃; for 2h;
100%

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