3-Bromo-2-chlorobenzoic acid

C₇H₄BrClO₂CAS 56961-27-4235.46 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: 168–169 °C
logP: 2.80Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Identifiers

CAS number

56961-27-4

SMILES

O=C(O)c1cccc(Br)c1Cl

InChIKey

LNURMIDMOXCNEH-UHFFFAOYSA-N

InChI

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

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

Names and synonyms

1 names

Benzoic acid, 3-bromo-2-chloro-

Work with 3-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

2-Bromobenzoic acid88-65-366 % similar 2,3-Dichlorobenzoic acid50-45-365 % similar 3-Bromo-2-fluorobenzoic acid161957-56-861 % similar 8-Bromo-1-naphthalenecarboxylic acid1729-99-361 % similar 2-Amino-3-bromobenzoic acid20776-51-661 % similar Phthalic acid88-99-354 % similar 2,5-Dibromo-1,4-benzenedicarboxylic acid13731-82-353 % similar Hemimellitic acid569-51-753 % 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 4-Bromo-2-chlorobenzoic acid59748-90-2 p-Bromophenyl chloroformate7693-44-9

Elsewhere

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