chempirical

4-Bromobutyronitrile

C4H6BrNCAS 5332-06-9148.00 g/mol

Open in Covalent MOL file
NBr
Alkyl halideNitrile

Properties

Molecular formula
C4H6BrN
Molar mass
148.00 g/mol
Exact mass
146.9684 Da
Density
1.4967 g/mL (at 20 °C)
Melting point
104–105 °C
Boiling point
206 °C
logP
1.69Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
5332-06-9
SMILES
N#CCCCBr
InChIKey
CQPGDDAKTTWVDD-UHFFFAOYSA-N
InChI
InChI=1S/C4H6BrN/c5-3-1-2-4-6/h1-3H2

Weigh it out

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

Names and synonyms

7 names
  • 3-Bromopropyl cyanide
  • 3-Cyanopropyl bromide
  • 1-Bromo-3-cyanopropane
  • NSC 3972
  • Butanenitrile, 4-bromo-
  • Butyronitrile, 4-bromo-
  • 4-Bromobutanenitrile

Work with 4-Bromobutyronitrile

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

5-Bromovaleronitrile5414-21-183 % similar 7-Bromoheptanenitrile20965-27-979 % similar 6-Bromohexanenitrile6621-59-679 % similar 3-Bromopropionitrile2417-90-567 % similar Adiponitrile111-69-359 % similar Dodecanedinitrile4543-66-256 % similar Octanedinitrile629-40-356 % similar Pimelonitrile646-20-856 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook