chempirical

Dichloroacetonitrile

C2HCl2NCAS 3018-12-0109.94 g/mol

Open in Covalent MOL file
NClCl
Alkyl halideNitrile

Properties

Molecular formula
C2HCl2N
Molar mass
109.94 g/mol
Exact mass
108.9486 Da
Density
1.369 g/mL (at 20 °C)
Boiling point
112.5 °C
logP
1.31Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Identifiers

CAS number
3018-12-0
SMILES
N#CC(Cl)Cl
InChIKey
STZZWJCGRKXEFF-UHFFFAOYSA-N
InChI
InChI=1S/C2HCl2N/c3-2(4)1-5/h2H

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Names and synonyms

4 names
  • Acetonitrile, dichloro-
  • Dichloromethyl cyanide
  • NSC 60511
  • 2,2-Dichloroacetonitrile

Work with Dichloroacetonitrile

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-Chloropropionitrile1617-17-042 % similar 2,3-Dichloropropanenitrile2601-89-038 % similar Cyclopropyl cyanide5500-21-033 % similar Cyclopentanecarbonitrile4254-02-830 % similar Cyclobutanecarbonitrile4426-11-330 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook