chempirical

3-Chlorobenzonitrile

C7H4ClNCAS 766-84-7137.57 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
41 °C
logP
2.21Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Identifiers

CAS number
766-84-7
SMILES
N#Cc1cccc(Cl)c1
InChIKey
WBUOVKBZJOIOAE-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H

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

Names and synonyms

6 names
  • Benzonitrile, 3-chloro-
  • Benzonitrile, m-chloro-
  • m-Chlorobenzonitrile
  • m-Cyanochlorobenzene
  • m-Chlorocyanobenzene
  • NSC 59733

Work with 3-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Isophthalonitrile626-17-568 % similar 3,5-Dichlorobenzonitrile6575-00-463 % similar 3-Fluorobenzonitrile403-54-356 % similar 3-Chlorophenylacetylene766-83-656 % similar 3-Cyanophenol873-62-156 % similar 3-Aminobenzonitrile2237-30-154 % similar 3-Methylbenzonitrile620-22-454 % similar 3-Bromobenzonitrile6952-59-654 % similar

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

Same formula

4-Chlorobenzonitrile623-03-0 2-Chlorobenzonitrile873-32-5

Elsewhere

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