3-Bromo-5-chlorobenzoic acid

C₇H₄BrClO₂CAS 42860-02-6235.46 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
logP: 2.80Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed37.5% of notifiers
H312 Harmful in contact with skin12.5% of notifiers
H315 Causes skin irritation87.5% of notifiers
H319 Causes serious eye irritation87.5% of notifiers
H332 Harmful if inhaled12.5% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, 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

42860-02-6

SMILES

O=C(O)c1cc(Cl)cc(Br)c1

InChIKey

PBRRUJWXRUGGAW-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

Benzoic acid, 3-bromo-5-chloro-

Work with 3-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

3,5-Dichlorobenzoic acid51-36-574 % similar 5-Bromo-1,3-benzenedicarboxylic acid23351-91-970 % similar 3,5-Dibromobenzoic acid618-58-670 % similar 3-Chloro-5-hydroxybenzoic Acid53984-36-463 % similar 3-Amino-5-chlorobenzoic acid21961-30-861 % similar 3-Chloro-5-fluorobenzoic acid25026-64-661 % similar 3-Bromo-5-hydroxybenzoic acid140472-69-159 % similar 3-Bromo-5-fluorobenzoic acid176548-70-258 % 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 2-Bromo-5-chlorobenzoic acid21739-93-5 4-Bromo-3-chlorobenzoic acid25118-59-6 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

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