chempirical

2,3-Dichloropropanenitrile

C3H3Cl2NCAS 2601-89-0123.96 g/mol

Open in Covalent MOL file
NClCl
Alkyl halideNitrile

Properties

Molecular formula
C3H3Cl2N
Molar mass
123.96 g/mol
Exact mass
122.9643 Da
Density
1.338 g/mL (at 20 °C)
Melting point
243 °C (decomposes)
Boiling point
86–87 °C (at 36 Torr)
logP
1.36Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
2601-89-0
SMILES
N#CC(Cl)CCl
InChIKey
RJJDLPQZNANQDQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H3Cl2N/c4-1-3(5)2-6/h3H,1H2

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Names and synonyms

5 names
  • Propanenitrile, 2,3-dichloro-
  • Propionitrile, 2,3-dichloro-
  • 2,3-Dichloropropionitrile
  • α,β-Dichloropropionitrile
  • NSC 38447

Work with 2,3-Dichloropropanenitrile

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

Dichloroacetonitrile3018-12-038 % similar 2-Chloropropionitrile1617-17-033 % similar 1,1,2-Trichloroethane79-00-533 % similar 1,2,3-Trichloropropane96-18-433 % similar (S)-4-Chloro-3-hydroxybutyronitrile127913-44-432 % similar Cyclopropyl cyanide5500-21-032 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook