chempirical

Chloroacetonitrile

C2H2ClNCAS 107-14-275.50 g/mol

Open in Covalent MOL file
NCl
Alkyl halideNitrile

Properties

Molecular formula
C2H2ClN
Molar mass
75.50 g/mol
Exact mass
74.9876 Da
Density
1.19 g/mL
Melting point
below 25 °C
Boiling point
126.5 °C
Flash point
47 °C
Water solubility
50–100 g/L (21.5 °C)
logP
0.75Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Danger
Acute Toxic (GHS06)Environmental Hazard (GHS09)

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P391, P403+P233, P405, P501

Identifiers

CAS number
107-14-2
SMILES
N#CCCl
InChIKey
RENMDAKOXSCIGH-UHFFFAOYSA-N
InChI
InChI=1S/C2H2ClN/c3-1-2-4/h1H2

Weigh it out

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

Names and synonyms

9 names
  • Acetonitrile, 2-chloro-
  • Acetonitrile, chloro-
  • 2-Chloroacetonitrile
  • Chloromethyl cyanide
  • α-Chloroacetonitrile
  • Monochloroacetonitrile
  • Chloracetonitrile
  • NSC 6180
  • Cyanomethyl chloride

Reactions

Work with Chloroacetonitrile

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

3-Chloropropionitrile542-76-744 % similar Malononitrile109-77-340 % similar Succinonitrile110-61-240 % similar 4-Chlorobutyronitrile628-20-640 % similar 1,4-Dichloro-2-butyne821-10-340 % similar 5-Chloropentanenitrile6280-87-138 % similar 7-Chloroheptanenitrile22819-91-636 % similar Adiponitrile111-69-335 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia