2-Chlorobenzonitrile

C7H4ClNCAS 873-32-5137.57 g/mol

Open in Covalent MOL file
NCl
Aryl halideNitrile

Properties

Molecular formula
C7H4ClN
Molar mass
137.57 g/mol
Exact mass
137.0032 Da
Melting point
46.3 °C
Boiling point
232 °C
logP
2.21Crippen 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 608-013-00-9), via PubChem.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, P501

Identifiers

CAS number
873-32-5
SMILES
N#Cc1ccccc1Cl
InChIKey
NHWQMJMIYICNBP-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H

Weigh it out

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

Names and synonyms

9 names
  • Benzonitrile, 2-chloro-
  • Benzonitrile, o-chloro-
  • o-Chlorobenzonitrile
  • o-Cyanochlorobenzene
  • o-Chlorocyanobenzene
  • 2-Cyanochlorobenzene
  • 2-Chlorophenyl cyanide
  • 1-Chloro-2-cyanobenzene
  • NSC 8438

Work with 2-Chlorobenzonitrile

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-Dichlorobenzonitrile6574-97-671 % similar 2-Amino-3-chlorobenzonitrile53312-77-965 % similar 3-Chloro-2-methylbenzonitrile54454-12-565 % similar 3-Chloro-2-fluorobenzonitrile94087-40-865 % similar 4,5-Dichlorophthalonitrile139152-08-264 % similar 2,5-Dichlorobenzonitrile21663-61-662 % similar 2,4-Dichlorobenzonitrile6574-98-762 % similar 2,6-Dichlorobenzonitrile1194-65-661 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chlorobenzonitrile623-03-0 3-Chlorobenzonitrile766-84-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia