chempirical

2-Chloro-β-oxobenzenepropanenitrile

C9H6ClNOCAS 40018-25-5179.60 g/mol

Open in Covalent MOL file
NOCl
Aryl halideKetoneNitrile

Properties

Molecular formula
C9H6ClNO
Molar mass
179.60 g/mol
Exact mass
179.0138 Da
Melting point
101 °C
logP
2.44Crippen estimate
Polar surface area
40.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
40018-25-5
SMILES
N#CCC(=O)c1ccccc1Cl
InChIKey
SBSWHTFHLWSSQS-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2

Weigh it out

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

Names and synonyms

9 names
  • Benzenepropanenitrile, 2-chloro-β-oxo-
  • Acetonitrile, (o-chlorobenzoyl)-
  • o-Chlorophenacyl cyanide
  • o-Chloro-ω-cyanoacetophenone
  • o-Chlorobenzoylacetonitrile
  • (2-Chlorophenyl)cyanomethyl ketone
  • 2-Chlorobenzoylacetonitrile
  • 3-(2-Chlorophenyl)-3-oxopropanenitrile
  • 3-Oxo-3-(2-chlorophenyl)propanenitrile

Work with 2-Chloro-β-oxobenzenepropanenitrile

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

2-Bromo-1-(2-chlorophenyl)ethanone5000-66-859 % similar Benzoylacetonitrile614-16-455 % similar 3-Methyl-β-oxobenzenepropanenitrile53882-81-851 % similar 1,2-Bis(2-chlorophenyl)-1,2-ethanedione21854-95-550 % similar β-Oxo-2-pyridinepropanenitrile54123-21-647 % similar 2-Chlorobenzoyl chloride609-65-447 % similar 2,5-Dimethyl-β-oxo-3-furanpropanenitrile175276-62-746 % similar 4-Chloroindan-1-one15115-59-046 % similar

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

Same formula

5-Chloro-8-hydroxyquinoline130-16-5 7-Chloro-4-hydroxyquinoline86-99-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook