chempirical

2-Bromo-5-chlorobenzoic acid

C7H4BrClO2CAS 21739-93-5235.46 g/mol

Open in Covalent MOL file
OHOClBr
Aryl halideCarboxylic 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 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

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)

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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

2,5-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 2,5-Dibromo-1,4-benzenedicarboxylic acid13731-82-360 % similar 2-Bromo-5-fluorobenzoic acid394-28-560 % similar 5-Chloro-2-fluorobenzoic acid394-30-960 % similar 2-Amino-5-chlorobenzoic acid635-21-260 % 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 3-Bromo-5-chlorobenzoic acid42860-02-6 3-Bromo-2-chlorobenzoic acid56961-27-4 4-Bromo-2-chlorobenzoic acid59748-90-2 p-Bromophenyl chloroformate7693-44-9

Elsewhere

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