5-Bromo-2-chlorobenzoic acid

C7H4BrClO2CAS 21739-92-4235.46 g/mol

Open in Covalent MOL file
OHOBrCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H4BrClO2
Molar mass
235.46 g/mol
Exact mass
233.9083 Da
Melting point
165–167 °C
logP
2.80Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 53 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
21739-92-4
SMILES
O=C(O)c1cc(Br)ccc1Cl
InChIKey
FGERXQWKKIVFQG-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrClO2/c8-4-1-2-6(9)5(3-4)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

2 names
  • Benzoic acid, 5-bromo-2-chloro-
  • 2-Chloro-5-bromobenzoic acid

Work with 5-Bromo-2-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

4-Bromophthalic acid6968-28-168 % similar 2-Chloro-5-hydroxybenzoic acid56961-30-967 % similar 2,5-Dichlorobenzoic acid50-79-366 % similar 2,5-Dibromobenzoic acid610-71-964 % similar 5-Bromosalicylic acid89-55-462 % similar 2,5-Dichloro-1,4-benzenedicarboxylic acid13799-90-160 % similar 5-Bromo-2-fluorobenzoic acid146328-85-060 % similar 2-Chloro-5-iodobenzoic acid19094-56-560 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromo-5-chlorosalicylaldehyde19652-32-5 2-Bromo-5-chlorobenzoic acid21739-93-5 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

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