4-Bromobenzonitrile
Properties
- Molecular formula
- C7H4BrN
- Molar mass
- 182.02 g/mol
- Exact mass
- 180.9527 Da
- Melting point
- 114 °C
- Boiling point
- 236 °C
- logP
- 2.32Crippen estimate
- Polar surface area
- 23.8 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H301 Toxic if swallowed91.2% of notifiers
- H312 Harmful in contact with skin24.6% of notifiers
- H315 Causes skin irritation14% of notifiers
- H319 Causes serious eye irritation26.3% of notifiers
- H332 Harmful if inhaled14% of notifiers
- H335 May cause respiratory irritation12.3% of notifiers
- H412 Harmful to aquatic life with long lasting effects22.8% of notifiers
Aggregated from 57 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
623-00-7SMILES
N#Cc1ccc(Br)cc1InChIKey
HQSCPPCMBMFJJN-UHFFFAOYSA-NInChI
InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
17 names · show all
- Benzonitrile, 4-bromo-
- Benzonitrile, p-bromo-
- p-Bromobenzonitrile
- 1-Bromo-4-cyanobenzene
- p-Cyanophenyl bromide
- p-Bromocyanobenzene
- 4-Bromocyanobenzene
- 4-Cyanophenyl bromide
- p-Cyanobromobenzene
- NSC 3978
- 4-Cyanobromobenzene
- 4-Bromophenylcarbonitrile
- 4-Bromophenyl cyanide
- 4-Cyano-1-bromobenzene
- 1-Bromo-4-benzonitrile
- 1-Cyano-4-bromobenzene
- 4-Bromobenzenitrile
Reactions
Work with 4-Bromobenzonitrile
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
1,4-Dicyanobenzene623-26-767 % similar
(1,1'-Biphenyl)-4,4'-dicarbonitrile1591-30-657 % similar
Bis(4-bromophenyl)acetylene2789-89-157 % similar
5-Bromobenzene-1,3-dicarbonitrile160892-07-957 % similar
4-Cyanophenol767-00-057 % similar
3,5-Dibromobenzonitrile97165-77-057 % similar
Benzonitrile100-47-052 % similar
4-Methylbenzonitrile104-85-850 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds