4-Bromo-2-chlorobenzonitrile

C₇H₃BrClNCAS 154607-01-9216.46 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 swallowed15.4% of notifiers
H302 Harmful if swallowed61.5% of notifiers
H311 Toxic in contact with skin53.8% of notifiers
H312 Harmful in contact with skin15.4% of notifiers
H315 Causes skin irritation69.2% of notifiers
H319 Causes serious eye irritation69.2% of notifiers
H331 Toxic if inhaled15.4% of notifiers
H332 Harmful if inhaled53.8% of notifiers
H335 May cause respiratory irritation23.1% of notifiers
H411 Toxic to aquatic life with long lasting effects23.1% of notifiers

Aggregated from 13 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

154607-01-9

SMILES

N#Cc1ccc(Br)cc1Cl

InChIKey

AYQBMZNSJPVADT-UHFFFAOYSA-N

InChI

InChI=1S/C7H3BrClN/c8-6-2-1-5(4-10)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, 4-bromo-2-chloro-
2-Chloro-4-bromobenzonitrile

Work with 4-Bromo-2-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

4-Bromophthalonitrile70484-01-464 % similar 2-Chloro-4-hydroxybenzonitrile3336-16-163 % similar 2,4-Dichlorobenzonitrile6574-98-760 % similar 2-Chlorobenzonitrile873-32-557 % similar 4-Bromo-2,6-dichlorobenzonitrile99835-27-557 % similar 4-Bromo-2-fluorobenzonitrile105942-08-356 % similar 4-Amino-2-chlorobenzonitrile20925-27-356 % similar 4-Bromo-2-hydroxybenzonitrile288067-35-656 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromo-5-chlorobenzonitrile304854-55-5 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