4-Bromo-3-chlorobenzoic acid

C₇H₄BrClO₂CAS 25118-59-6235.46 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

Danger

H301 Toxic if swallowed87.2% of notifiers
H315 Causes skin irritation12.8% of notifiers
H319 Causes serious eye irritation12.8% of notifiers
H335 May cause respiratory irritation10.6% of notifiers
H400 Very toxic to aquatic life85.1% of notifiers

Aggregated from 47 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

25118-59-6

SMILES

C1=CC(=C(C=C1C(=O)O)Cl)Br

InChIKey

PSKJIHDVFDVNBU-UHFFFAOYSA-N

InChI

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

Weigh it out

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Work with 4-Bromo-3-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

3,4-Dichlorobenzoic acid51-44-568 % similar 3,4-Dibromobenzoic acid619-03-468 % similar 3-Chloro-4-hydroxybenzoic acid3964-58-767 % similar 4-Bromo-1,3-benzenedicarboxylic acid6939-93-164 % similar 4-Bromo-3-hydroxybenzoic acid14348-38-062 % similar 4-Bromo-3-fluorobenzoic acid153556-42-460 % similar 4-Amino-3-chlorobenzoic acid2486-71-760 % similar 3-Amino-4-bromobenzoic acid2840-29-160 % 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 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

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