Products Categories
| CAS No.: | 100-47-0 |
|---|---|
| Name: | Benzonitrile |
| Molecular Structure: | |
|
|
|
| Formula: | C7H5N |
| Molecular Weight: | 103.123 |
| Synonyms: | Benzene,cyano-;Benzenecarbonitrile;Benzenenitrile;Benzoic acid nitrile;Benzonitril;Cyanobenzene;NSC 8039;Phenyl cyanide; |
| EINECS: | 202-855-7 |
| Density: | 1.032 g/cm3 |
| Melting Point: | -13 °C |
| Boiling Point: | 191.099 °C at 760 mmHg |
| Flash Point: | 71.667 °C |
| Solubility: | 10 g/L (100 °C) |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 21/22 |
| Safety: | 23 |
| Transport Information: | UN 2224 6.1/PG 2 |
| PSA: | 23.79000 |
| LogP: | 1.55828 |
- 144851-82-1METHYL2-AMINO-3-FLUOROBENZOATE
- 483366-12-7(2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine
- 173606-50-3BOC-10-AMINODECANOIC ACID
- 361456-36-2METHYL (R)-(+)-ISOCYANATO-3-PHENYLPROPI&
- 5156-58-1N-(1-Benzyl-4-pipperidinyl)-N-phenylpropanamide HCl
- 81281-59-67-Benzylideneaminotheophylline
- 50288-62-5threo-Phenyl-2-piperidyl acetamide
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 47087-37-6Z-D-Glu-OMe
- 1219080-61-1IMIDAZOLE-2-BORONIC ACID
| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| 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. |
| Conditions | Yield |
|---|---|
| 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% |
- 932-90-1, 622-31-1, 140461-24-1, 140461-25-2, 622-32-2
syn-benzaldehyde oxime
- 100-47-0
benzonitrile
| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| In diethyl ether -10 dec C, then +20 deg C.; | A 70% B 100% C 85% |
- 149540-88-5
(E)-benzaldehyde O-pivaloyloxime
- 100-47-0
benzonitrile
| Conditions | Yield |
|---|---|
| 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; |
- 149540-89-6
C12H14(2)HNO2
- 100-47-0
benzonitrile
| Conditions | Yield |
|---|---|
| With triethylamine In acetonitrile at 25℃; Rate constant; variation of base/solvent system; | 100% |
| Conditions | Yield |
|---|---|
| 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% |
- 1435-48-91,3-Dichloro-4-fluorobenzene
- 86-93-15H-Tetrazole-5-thione,1,2-dihydro-1-phenyl-
- 95-57-82-Chlorophenol
- 43229-80-7Formoterol fumarate
- 148016-81-3Doripenem
- 154026-95-6tert-Butyl (4R-cis)-6-[(acetyloxy)methyl]-2,2-dimethyl-1,3-dioxane-4-acetate
- 56392-17-7Metoprolol tartrate
- 1830-54-2Dimethyl 1,3-acetonedicarboxylate
- 104987-11-3Tacrolimus
- 141-53-7Sodium formate
- 8001-54-5Quaternary ammonium compounds, alkylbenzyldimethyl, chlorides
- 9003-39-8Povidone
- 10161-34-9Trenbolone acetate
- 402957-28-2Telaprevir
- 68-19-9Cyanocobalamin
- Total:28 Page 1 of 1 1
What can I do for you?
Get Best Price
History
Consensus Reports
Standards and Recommendations
Specification
1. Introduction of Benzonitrile
The Benzonitrile is an organic compound with the formula C7H5N. The IUPAC name of this chemical is benzonitrile. With the CAS registry number 100-47-0, it is also named as benzoic acid nitrile. The product's categories are Industrial/Fine Chemicals; Intermediates; Organics. Besides, it is colourless liquid, which should be stored in a cool and well-ventilated place.
2. Properties of Benzonitrile
(1)ACD/LogP: 1.58; (2)ACD/LogD (pH 5.5): 1.584; (3)ACD/LogD (pH 7.4): 1.584; (4)ACD/BCF (pH 5.5): 9.413; (5)ACD/BCF (pH 7.4): 9.413; (6)ACD/KOC (pH 5.5): 173.222; (7)ACD/KOC (pH 7.4): 173.222; (8)#H bond acceptors: 1; (9)Polar Surface Area: 23.79 Å2; (10)Index of Refraction: 1.539; (11)Molar Refractivity: 31.32 cm3; (12)Molar Volume: 99.952 cm3; (13)Polarizability: 12.416×10-24cm3; (14)Surface Tension: 41.066 dyne/cm; (15)Density: 1.032 g/cm3; (16)Flash Point: 71.667 °C; (17)Enthalpy of Vaporization: 42.73 kJ/mol; (18)Boiling Point: 191.099 °C at 760 mmHg; (19)Vapour Pressure: 0.524 mmHg at 25°C.
3. Structure Descriptors of Benzonitrile
(1)SMILES: c1ccc(cc1)C#N
(2)InChI: InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
(3)InChIKey: JFDZBHWFFUWGJE-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
(5)Std. InChIKey: JFDZBHWFFUWGJE-UHFFFAOYSA-N
4. Toxicity of Benzonitrile
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LD50 | oral | 800mg/kg (800mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Food and Cosmetics Toxicology. Vol. 17, Pg. 723, 1979. |
| frog | LDLo | subcutaneous | 1700mg/kg (1700mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE LUNGS, THORAX, OR RESPIRATION: DYSPNEA CARDIAC: OTHER CHANGES | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 5, Pg. 161, 1899. |
| mammal (species unspecified) | LD50 | oral | 800mg/kg (800mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 25, 1988. | |
| mouse | LC50 | inhalation | 1800mg/m3 (1800mg/m3) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 21(6), Pg. 34, 1977. | |
| mouse | LD50 | intraperitoneal | 400mg/kg (400mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 723, 1979. | |
| mouse | LD50 | oral | 971mg/kg (971mg/kg) | Nippon Eiseigaku Zasshi. Japanese Journal of Hygiene. Vol. 39, Pg. 423, 1984. | |
| pigeon | LDLo | subcutaneous | 500mg/kg (500mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 723, 1979. | |
| rabbit | LD50 | intraperitoneal | 1250mg/kg (1250mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 723, 1979. | |
| rabbit | LD50 | oral | 800mg/kg (800mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Food and Cosmetics Toxicology. Vol. 17, Pg. 723, 1979. |
| rabbit | LD50 | skin | 1250mg/kg (1250mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 723, 1979. | |
| rabbit | LDLo | subcutaneous | 200mg/kg (200mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 5, Pg. 161, 1899. |
| rat | LCLo | inhalation | 950ppm/8H (950ppm) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Aerospace Medical Research Laboratory Report. Vol. TR-74-78, Pg. 1974, |
| rat | LD50 | intraperitoneal | 740mg/kg (740mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA | Annales Pharmaceutiques Francaises. Vol. 48, Pg. 23, 1990. |
| rat | LD50 | skin | 1200mg/kg (1200mg/kg) | Aerospace Medical Research Laboratory Report. Vol. TR-74-78, Pg. 1974, | |
| rat | LDLo | oral | 720mg/kg (720mg/kg) | Aerospace Medical Research Laboratory Report. Vol. TR-74-78, Pg. 1974, |
5. Safety Information of Benzonitrile
Hazard Symbols:
XnRisk Codes:
R21/22:Harmful in contact with skin and if swallowed.
Safety Description:
S23:Do not breathe vapour.
6. Preparation of Benzonitrile
Benzonitrile can be prepared by benzaldehyde. This reaction will need reagent TMSA, catalyst ZnCl2 and solvent CHCl3. The reaction time is 4 hours at ambient temperature. The yield is about 2%.
7. Use of Benzonitrile
Benzonitrile can be used to produce 2,5-diphenyl-1H-thieno[2,3-d]pyrimidin-4-one at ambient temperature. It will need reagent HCl. The yield is about 35.5%.
The Benzonitrile is a useful solvent and a versatile precursor to many derivatives. It reacts with amines to afford N-substituted benzamides after hydrolysis. It is a precursor to Ph2C=NH (b.p. 151 °C, 8 mm Hg) via reaction with phenylmagnesium bromide followed by methanolysis. Benzonitrile can form coordination complexes with late transition metals that are both soluble in organic solvents and conveniently labile. The benzonitrile ligands are readily displaced by stronger ligands, making benzonitrile complexes useful synthetic intermediates.
8. Other details of Benzonitrile
When you are using Benzonitrile, please be cautious about it as the following:
It is harmful in contact with skin and if swallowed. When you are using it, do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).