chempirical

Bromoacetonitrile

C2H2BrNCAS 590-17-0119.95 g/mol

Open in Covalent MOL file
NBr
Alkyl halideNitrile

Properties

Molecular formula
C2H2BrN
Molar mass
119.95 g/mol
Exact mass
118.9371 Da
Boiling point
60–62 °C (at 24 Torr)
logP
0.90Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Identifiers

CAS number
590-17-0
SMILES
N#CCBr
InChIKey
REXUYBKPWIPONM-UHFFFAOYSA-N
InChI
InChI=1S/C2H2BrN/c3-1-2-4/h1H2

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Names and synonyms

5 names
  • Acetonitrile, 2-bromo-
  • Acetonitrile, bromo-
  • 2-Bromoacetonitrile
  • Bromomethyl cyanide
  • Cyanomethyl bromide

Work with Bromoacetonitrile

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

3-Bromopropionitrile2417-90-544 % similar Malononitrile109-77-340 % similar Succinonitrile110-61-240 % similar 4-Bromobutyronitrile5332-06-940 % similar 5-Bromovaleronitrile5414-21-138 % similar 7-Bromoheptanenitrile20965-27-936 % similar 6-Bromohexanenitrile6621-59-636 % similar Adiponitrile111-69-335 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook