chempirical

Benzoyl cyanide

C8H5NOCAS 613-90-1131.13 g/mol

Open in Covalent MOL file
NO
KetoneNitrile

Properties

Molecular formula
C8H5NO
Molar mass
131.13 g/mol
Exact mass
131.0371 Da
Melting point
32.5 °C
Boiling point
206 °C
logP
1.39Crippen estimate
Polar surface area
40.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
613-90-1
SMILES
N#CC(=O)c1ccccc1
InChIKey
GJQBHOAJJGIPRH-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H

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Names and synonyms

10 names
  • Benzeneacetonitrile, α-oxo-
  • Glyoxylonitrile, phenyl-
  • α-Oxobenzeneacetonitrile
  • Benzoyl nitrile
  • Phenylglyoxylonitrile
  • Phenylglyoxalic acid nitrile
  • Phenyl glyoxonitrile
  • NSC 120506
  • NSC 401920
  • 2-(Oxo)-2-(phenyl)acetonitrile

Reactions

Work with Benzoyl cyanide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,3-Dichloro-α-oxobenzeneacetonitrile77668-42-945 % similar 1,4-Dibenzoylbenzene3016-97-544 % similar α-Cyanostilbene2510-95-443 % similar Benzoylacetonitrile614-16-443 % similar Benzoyl bromide618-32-642 % similar 4-Cyanobenzophenone1503-49-742 % similar 1,2-Dibenzoylbenzene1159-86-041 % similar 1,4-Diphenyl-2-butene-1,4-dione4070-75-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Cyanobenzaldehyde105-07-7 3-Cyanobenzaldehyde24964-64-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook