3-Bromobenzonitrile
Properties
- Molecular formula
- C7H4BrN
- Molar mass
- 182.02 g/mol
- Exact mass
- 180.9527 Da
- Melting point
- 39.5 °C
- Boiling point
- 225 °C
- logP
- 2.32Crippen estimate
- Polar surface area
- 23.8 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Warning
- H302 Harmful if swallowed93.9% of notifiers
- H312 Harmful in contact with skin93.9% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H332 Harmful if inhaled93.9% of notifiers
- H335 May cause respiratory irritation98% of notifiers
- H412 Harmful to aquatic life with long lasting effects10.2% of notifiers
Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
6952-59-6SMILES
N#Cc1cccc(Br)c1InChIKey
STXAVEHFKAXGOX-UHFFFAOYSA-NInChI
InChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
7 names
- Benzonitrile, 3-bromo-
- Benzonitrile, m-bromo-
- m-Bromobenzonitrile
- 1-Bromo-3-cyanobenzene
- 3-Cyanophenyl bromide
- NSC 59731
- 3-Cyano-1-bromobenzene
Work with 3-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
Isophthalonitrile626-17-565 % similar
5-Bromobenzene-1,3-dicarbonitrile160892-07-960 % similar
3,5-Dibromobenzonitrile97165-77-060 % similar
1-Bromo-3-ethynylbenzene766-81-457 % similar
3-Fluorobenzonitrile403-54-354 % similar
3-Chlorobenzonitrile766-84-754 % similar
3-Cyanophenol873-62-154 % similar
3-Bromo-5-chlorobenzonitrile304854-55-553 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds