chempirical

3-Bromopropionitrile

C3H4BrNCAS 2417-90-5133.98 g/mol

Open in Covalent MOL file
NBr
Alkyl halideNitrile

Properties

Molecular formula
C3H4BrN
Molar mass
133.98 g/mol
Exact mass
132.9527 Da
Density
1.6152 g/mL (at 20 °C)
Boiling point
92 °C (at 25 Torr)
logP
1.29Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
2417-90-5
SMILES
N#CCCBr
InChIKey
CQZIEDXCLQOOEH-UHFFFAOYSA-N
InChI
InChI=1S/C3H4BrN/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-bromo-
  • Propionitrile, 3-bromo-
  • 3-Bromopropanenitrile
  • β-Bromopropionitrile
  • 1-Bromo-2-cyanoethane
  • 2-Bromoethyl cyanide
  • 2-Cyanoethyl bromide
  • NSC 8021

Work with 3-Bromopropionitrile

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

4-Bromobutyronitrile5332-06-967 % similar 5-Bromovaleronitrile5414-21-163 % similar 7-Bromoheptanenitrile20965-27-960 % similar 6-Bromohexanenitrile6621-59-660 % similar Succinonitrile110-61-253 % similar Adiponitrile111-69-347 % similar Dodecanedinitrile4543-66-244 % similar Bromoacetonitrile590-17-044 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook