2-Bromo-5-chlorobenzoic acid

C₇H₄BrClO₂CAS 21739-93-5235.46 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₄BrClO₂
Molar mass: 235.46 g/mol
Exact mass: 233.9083 Da
Melting point: 148–149 °C
logP: 2.80Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed93.8% of notifiers
H315 Causes skin irritation16.7% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H335 May cause respiratory irritation14.6% of notifiers
H400 Very toxic to aquatic life83.3% of notifiers

Aggregated from 48 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

21739-93-5

SMILES

O=C(O)c1cc(Cl)ccc1Br

InChIKey

RBCPJQQJBAQSOU-UHFFFAOYSA-N

InChI

InChI=1S/C7H4BrClO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)

Weigh it out

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

Names and synonyms

3 names

Benzoic acid, 2-bromo-5-chloro-
NSC 128879
5-Chloro-2-bromobenzoic acid

Work with 2-Bromo-5-chlorobenzoic acid

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

2-Bromo-4-chlorobenzoic acid936-08-375 % similar 4-Chlorophthalic acid89-20-368 % similar 2,5-Dichlorobenzoic acid50-79-366 % similar 2,5-Dibromobenzoic acid610-71-964 % similar 4-Bromo-1,3-benzenedicarboxylic acid6939-93-164 % similar 5-Chlorosalicylic acid321-14-262 % similar 2-Bromo-5-hydroxybenzoic acid58380-11-362 % similar 5-Chloro-2-iodobenzoic acid13421-00-660 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromo-5-chlorosalicylaldehyde19652-32-5 5-Bromo-2-chlorobenzoic acid21739-92-4 4-Bromo-3-chlorobenzoic acid25118-59-6 3-Bromo-5-chlorobenzoic acid42860-02-6 3-Bromo-4-chlorobenzoic acid42860-10-6 3-Bromo-2-chlorobenzoic acid56961-27-4 4-Bromo-2-chlorobenzoic acid59748-90-2 p-Bromophenyl chloroformate7693-44-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook