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| CAS No.: | 613-90-1 |
|---|---|
| Name: | Benzoyl cyanide |
| Molecular Structure: | |
|
|
|
| Formula: | C8H5NO |
| Molecular Weight: | 131.134 |
| Synonyms: | Glyoxylonitrile,phenyl- (6CI,7CI,8CI);2-(Oxo)-2-(phenyl)acetonitrile;Benzoyl cyanide;Benzoylnitrile;NSC 120506;NSC 401920;Phenyl glyoxonitrile;Phenylglyoxalic acidnitrile;Phenylglyoxylonitrile;a-Oxobenzeneacetonitrile; |
| EINECS: | 210-359-7 |
| Density: | 1.146 g/cm3 |
| Melting Point: | 28-31 °C(lit.) |
| Boiling Point: | 206 °C at 760 mmHg |
| Flash Point: | 78.4 °C |
| Solubility: | slihtly soluble, decomposes in water |
| Appearance: | yellow to brown low melting mass |
| Hazard Symbols: |
 T, N
|
| Risk Codes: | 25-50-34-24/25-20 |
| Safety: | 36/37/39-45-61-29-26 |
| PSA: | 40.86000 |
| LogP: | 1.39288 |
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A
- 613-90-1
benzoyl cyanide
| Conditions | Yield |
|---|---|
| With dinitrogen tetraoxide In tetrahydrofuran for 12h; | A 94% B 100% |
| Conditions | Yield |
|---|---|
| With N-oxo-N-nitrosoamine In diethyl ether at -78℃; | 100% |
- 532-28-5, 613-88-7
(RS)-mandelonitrile
- 613-90-1
benzoyl cyanide
| Conditions | Yield |
|---|---|
| With methyl 3,5-bis((1H-1,2,4-triazol-1-yl)methyl)benzoate; oxygen; sodium acetate; nickel dibromide at 120℃; under 760.051 Torr; for 48h; | 97% |
| With silica gel supported bis(trimethylsilyl) chromate In dichloromethane at 25℃; for 1.5h; | 96% |
| With tert.-butylhydroperoxide; tris(triphenylphosphine)ruthenium(II) chloride In benzene for 3h; Ambient temperature; Var. Ru complexes, oxidants and solvents; | 87% |
| Conditions | Yield |
|---|---|
| With 1-amino-2-oxo-4,6-diphenylpyridine In toluene at 110℃; for 6h; | 97% |
- 25059-43-2
nitro-phenyl-acetonitrile
- 613-90-1
benzoyl cyanide
| Conditions | Yield |
|---|---|
| With copper In benzene at 80℃; for 10h; | 97% |
| Conditions | Yield |
|---|---|
| With water; Aliquat 336 In toluene at 60 - 85℃; for 5.5h; Temperature; | 96.9% |
| Stage #1: sodium cyanide With tri(butyl)tetradecylphosphonium chloride; tetrabutylammomium bromide; copper(l) cyanide; copper(l) chloride In toluene for 3h; Reflux; Stage #2: benzoyl chloride In toluene at 100℃; for 6h; Temperature; Solvent; Reagent/catalyst; | 93% |
| In ethyl acetate for 3h; Reflux; | 92% |
| With Aliquat 336 In water at 7℃; for 0.0833333h; | 95 %Chromat. |
| With tetrabutyl ammonium fluoride; zinc(II) iodide In o-xylene at 120℃; for 3h; | 123.9 g |
| Conditions | Yield |
|---|---|
| With oxalyl dichloride; Triphenylphosphine oxide In ethyl acetate at 20℃; for 1h; | 93% |
| With ammonium thiocyanate; fluorescein sodium salt In acetonitrile at 20℃; for 10h; Irradiation; | 74% |
| With acetyl chloride at 20℃; | |
| With acetic anhydride | |
| With thionyl chloride |
| Conditions | Yield |
|---|---|
| In dichloromethane at -10℃; for 0.0833333h; | 92% |
| Conditions | Yield |
|---|---|
| In neat (no solvent) at 75℃; for 0.333333h; Product distribution; cyanating of acyl chlorides; | A 91.5% B n/a |
| In neat (no solvent) at 75℃; for 0.333333h; | A 91.5 % Chromat. B n/a |
| Conditions | Yield |
|---|---|
| tin(IV) chloride In dichloromethane for 2h; Ambient temperature; | 91% |
| With titanium tetrachloride In dichloromethane at 20℃; for 2.5h; | 90% |
| With zinc(II) iodide at 100℃; for 2h; Inert atmosphere; Neat (no solvent); neat (no solvent); | 89% |
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Chemistry
Molecular Formula: C8H5NO
Molar mass: 131.1314 g/mol
EINECS: 210-359-7
Density: 1.146 g/cm3
Flash Point: 78.4 °C
Index of Refraction: 1.545
Boiling Point: 206 °C at 760 mmHg
Vapour Pressure: 0.243 mmHg at 25°C
Melting point: 28-31 °C(lit.)
Water solubility: slihtly soluble, decomposes
Appearance: Yellow to brown low melting mass
Structure of Benzoyl cyanide (613-90-1):
IUPAC Name: Benzoyl cyanide
XLogP3-AA: 1.9
H-Bond Donor: 0
H-Bond Acceptor: 2
Canonical SMILES: C1=CC=C(C=C1)C(=O)C#N
InChI: InChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H
InChIKey: GJQBHOAJJGIPRH-UHFFFAOYSA-N
Production
Mixed Cuprous cyanide with the purified benzoyl chloride in the heating oil bath and keep 1.5h on the temperature of 220-230 °C, keep, then simply raise the oil bath's temperature for fractionation, collecting fractions on 208-209 °C.
Toxicity Data With Reference
Carcinogenicity of Benzoyl cyanide (613-90-1) hasn't been listed as a carcinogen by NTP, IARC,ACGIH, or CA Prop 65. And its toxicological properties have not been fully investigated.
Safety Profile
Hazard Codes: T.gif){kind=small}
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Risk Statements:
20: Harmful by inhalation
24: Toxic in contact with skin
25: Toxic if swallowed
34: Causes burns
50: Very Toxic to aquatic organisms
Safety Statements:
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
29: Do not empty into drains
36: Wear suitable protective clothing
37: Wear suitable gloves
39: Wear eye/face protection
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
61: Avoid release to the environment. Refer to special instructions safety data sheet
Specification
Benzoyl cyanide (613-90-1) also can be called for alpha-Oxobenzeneacetonitrile ; .alpha.-Oxobenzeneacetonitrile ; Glyoxylonitrile, phenyl- ; benzeneacetonitrile, alpha-oxo- ; Benzeneacetonitrile, .alpha.-oxo- ; Oxo(phenyl)acetonitrile .It can be used as intermediates of herbicide Metamitron and organic synthesis, and, can be derived by the reaction of benzoyl chloride with cuprous cyanide .
Benzoyl cyanide (613-90-1) is hazardous,so the first aid measures and others should be known.Such as: When on the skin: first,should flush skin with plenty of water immediatelyfor at least 15 minutes while removing contaminated clothing. Secondly,Get shoesmedical aid . Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids.Then get medical aid soon.While ,it's Inhaled: Remove from exposure and move to fresh air immediately.Give artificial respiration while not breathing. When breathing is difficult, give oxygen.And as soon as to get medical aid.Then you have the ingesting of the product : Wash mouth out with water,and get medical aid immediately.Notes to physician: Treat supportively and symptomatically.
In addition, Benzoyl cyanide (613-90-1) can be stable under normal temperature and pressure conditions.It is not compatible with strong oxidizing agents,ignition sources, and you must not take it with strong reducing agents, strong oxidizing agents, strong bases, strong acids.And it should not be exposured to moist air or water.And also prevent it to broken down into hazardous decomposition products: cyanide fumes, nitriles,carbon dioxide,carbon monoxide,nitrogen oxides.