3-Bromo-5-chlorobenzonitrile

C₇H₃BrClNCAS 304854-55-5216.46 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₇H₃BrClN
Molar mass: 216.46 g/mol
Exact mass: 214.9137 Da
logP: 2.97Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

304854-55-5

SMILES

N#Cc1cc(Cl)cc(Br)c1

InChIKey

DRKWKPSNVQVDKZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H3BrClN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H

Weigh it out

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

Names and synonyms

2 names

Benzonitrile, 3-bromo-5-chloro-
3-Cyano-5-chlorobromobenzene

Work with 3-Bromo-5-chlorobenzonitrile

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Bromobenzene-1,3-dicarbonitrile160892-07-968 % similar 3,5-Dichlorobenzonitrile6575-00-468 % similar 3,5-Dibromobenzonitrile97165-77-068 % similar 1,3-Dibromo-5-chlorobenzene14862-52-356 % similar Bromo-3,5-dichlorobenzene19752-55-756 % similar 3-Bromo-5-fluorobenzonitrile179898-34-155 % similar 3-Chloro-5-fluorobenzonitrile327056-73-555 % similar 3-Chloro-5-hydroxybenzonitrile473923-97-655 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-2-chlorobenzonitrile154607-01-9 5-Bromo-2-chlorobenzonitrile57381-44-9 2-Bromo-4-chlorobenzonitrile57381-49-4 3-Bromo-4-chlorobenzonitrile948549-53-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook