2-Bromobenzonitrile
Properties
- Molecular formula
- C7H4BrN
- Molar mass
- 182.02 g/mol
- Exact mass
- 180.9527 Da
- Melting point
- 55.5 °C
- Boiling point
- 252 °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 swallowed90.7% of notifiers
- H312 Harmful in contact with skin27.8% of notifiers
- H315 Causes skin irritation16.7% of notifiers
- H319 Causes serious eye irritation25.9% of notifiers
- H332 Harmful if inhaled18.5% of notifiers
- H335 May cause respiratory irritation14.8% of notifiers
- H412 Harmful to aquatic life with long lasting effects16.7% of notifiers
Aggregated from 54 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
2042-37-7SMILES
N#Cc1ccccc1BrInChIKey
AFMPMSCZPVNPEM-UHFFFAOYSA-NInChI
InChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
9 names
- Benzonitrile, 2-bromo-
- Benzonitrile, o-bromo-
- o-Bromobenzonitrile
- 1-Bromo-2-cyanobenzene
- o-Bromocyanobenzene
- 1-Cyano-2-bromobenzene
- 2-Cyanobromobenzene
- NSC 59730
- 2-Cyano-1-bromobenzene
Work with 2-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
Phthalonitrile91-15-663 % similar
2-Amino-3-bromobenzonitrile114344-60-462 % similar
3-Bromo-2-methylbenzonitrile52780-15-162 % similar
3-Bromo-4-cyanopyridine13958-98-056 % similar
4-Bromo-3-pyridinecarbonitrile154237-70-456 % similar
1-Bromo-2-ethynylbenzene766-46-154 % similar
2-Bromo-4-fluorobenzonitrile36282-26-554 % similar
2-Bromo-4-methylbenzonitrile42872-73-154 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds