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
Flash point
100 °C
Water solubility
10–50 g/L (21.5 °C)
logP
1.31Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Danger
Flammable (GHS02)Corrosive (GHS05)Irritant (GHS07)

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P330, P363, P370+P378, P403+P235, P405, P501

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

Weigh it out

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

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-Dichloropropiononitrile2601-89-038 % similar Dibromoacetonitrile3252-43-533 % similar Cyclopropyl cyanide5500-21-033 % similar Isobutyronitrile78-82-033 % similar 2,3,3,3-Tetrafluoropropionitrile431-32-332 % 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