3-Chloropropionitrile

C3H4ClNCAS 542-76-789.52 g/mol

Open in Covalent MOL file
NCl
Alkyl halideNitrile

Properties

Molecular formula
C3H4ClN
Molar mass
89.52 g/mol
Exact mass
89.0032 Da
Density
1.1573 g/mL (at 20 °C)
Melting point
−51 °C
Boiling point
175–176 °C
Flash point
75.6 °C (closed cup)
logP
1.14Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
542-76-7
SMILES
N#CCCCl
InChIKey
GNHMRTZZNHZDDM-UHFFFAOYSA-N
InChI
InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2

Weigh it out

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

Names and synonyms

8 names
  • Propanenitrile, 3-chloro-
  • Propionitrile, 3-chloro-
  • 3-Chloropropanenitrile
  • 3-Chloropropanonitrile
  • β-Chloropropionitrile
  • 1-Chloro-2-cyanoethane
  • 2-Cyanoethyl chloride
  • NSC 2588

Work with 3-Chloropropionitrile

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

4-Chlorobutyronitrile628-20-667 % similar 5-Chloropentanenitrile6280-87-163 % similar 7-Chloroheptanenitrile22819-91-660 % similar Succinonitrile110-61-253 % similar Adiponitrile111-69-347 % similar Glutaronitrile544-13-847 % similar Chloroacetonitrile107-14-244 % similar Nonanedinitrile1675-69-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloropropionitrile1617-17-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia