Benzonitrile

C7H5NCAS 100-47-0103.12 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C7H5N
Molar mass
103.12 g/mol
Exact mass
103.0422 Da
Density
1.01 g/mL (at 15 °C)
Melting point
−13.1 °C
Boiling point
190.7 °C
Flash point
70 °C (closed cup)
Water solubility
2 g/L (25 °C)
logP
1.56Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Harmonised EU classification (CLP Annex VI, index 608-012-00-3), via PubChem.

Precautionary statements

P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
100-47-0
SMILES
N#Cc1ccccc1
InChIKey
JFDZBHWFFUWGJE-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

8 names
  • Benzene, cyano-
  • Benzoic acid nitrile
  • Cyanobenzene
  • Phenyl cyanide
  • Benzonitril
  • Benzenenitrile
  • NSC 8039
  • Benzenecarbonitrile

Work with Benzonitrile

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

1,4-Dicyanobenzene623-26-773 % similar Bis(benzonitrile)palladium dichloride14220-64-570 % similar Bis(benzonitrile)dichloroplatinum14873-63-370 % similar (1,1'-Biphenyl)-4-carbonitrile2920-38-968 % similar Isophthalonitrile626-17-567 % similar (1,1'-Biphenyl)-4,4'-dicarbonitrile1591-30-661 % similar 4-Phenoxybenzonitrile3096-81-959 % similar 3-Methylbenzonitrile620-22-457 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Ethynylpyridine1945-84-2 4-Ethynylpyridine2510-22-7 3-Ethynylpyridine2510-23-8 Isocyanobenzene931-54-4

Elsewhere

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