4-Bromobutyronitrile
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
Hazards
Danger
- H301 Toxic if swallowed13.3% of notifiers
- H302 Harmful if swallowed86.7% of notifiers
- H311 Toxic in contact with skin11.1% of notifiers
- H312 Harmful in contact with skin86.7% of notifiers
- H315 Causes skin irritation13.3% of notifiers
- H319 Causes serious eye irritation13.3% of notifiers
- H332 Harmful if inhaled95.6% of notifiers
Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, P501
Identifiers
CAS number
5332-06-9SMILES
N#CCCCBrInChIKey
CQPGDDAKTTWVDD-UHFFFAOYSA-NInChI
InChI=1S/C4H6BrN/c5-3-1-2-4-6/h1-3H2Weigh 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
Glutaronitrile544-13-859 % similar
Nonanedinitrile1675-69-056 % similar
Sebaconitrile1871-96-156 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.