benzoyl cyanide

• ChemBase ID: 150693
• Molecular Formular: C8H5NO
• Molecular Mass: 131.1314
• Monoisotopic Mass: 131.03711379
• SMILES: c1ccc(cc1)C(=O)C#N
• Canonical SMILES: N#CC(=O)c1ccccc1
• InChI: InChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H
• InChIKey: GJQBHOAJJGIPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzoyl cyanide
• IUPAC Traditional name: benzoyl cyanide
• Synonyms: Phenylglyoxylonitrile; Benzoyl cyanide; Benzoyl cyanide; oxo(phenyl)acetonitrile; 苯甲酰腈; 苯甲酰氰

Database IDs

• CAS Number: 613-90-1
• EC Number: 210-359-7
• MDL Number: MFCD00001837
• Beilstein Number: 1072101
• PubChem SID: 162244854; 24847253; 24847917
• PubChem CID: 11953

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.715103
• LogD (pH = 7.4): 1.715103
• Log P: 1.715103
• Molar Refractivity: 37.235 cm^3
• Polarizability: 13.896479 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-31 °C(lit.); 30 - 32°C
• Boiling Point: 206 °C(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 1.106 g/mL at 25 °C(lit.)
• Hydrophobicity(logP): 0.566

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3439 6.1/PG 2

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: C6H5COCN

DETAILS

Sigma Aldrich - 115959

Packaging
25, 100 g in glass bottle
Application
Reagent for selective acylation of amino compounds.1

Sigma Aldrich - 12961

Other Notes
Reagent for the selective O-benzoylation of polyhydroxysteroids1