3-Borono-4-chlorobenzoic acid

C₇H₆BClO₄CAS 913835-75-3200.38 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid Carboxylic acid

Properties

Molecular formula: C₇H₆BClO₄
Molar mass: 200.38 g/mol
Exact mass: 200.0048 Da
logP: -0.28Crippen estimate
Polar surface area: 77.8 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 2

Identifiers

CAS number

913835-75-3

SMILES

O=C(O)c1ccc(Cl)c(B(O)O)c1

InChIKey

ZITWKFSVFMUWIE-UHFFFAOYSA-N

InChI

InChI=1S/C7H6BClO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,12-13H,(H,10,11)

Weigh it out

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

Names and synonyms

3 names

Benzoic acid, 3-borono-4-chloro-
5-Carboxy-2-chlorophenylboronic acid
2-Chloro-5-carboxyphenylboronic acid

Work with 3-Borono-4-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 acid51-44-564 % similar 3-Borono-4-fluorobenzoic acid874219-59-762 % similar 3-Amino-4-chlorobenzoic acid2840-28-057 % similar 4-Chloro-3-fluorobenzoic acid403-17-857 % similar 4-Chloro-3-iodobenzoic acid42860-04-857 % similar 4-Chloro-3-methylbenzoic acid7697-29-257 % similar 3-Carboxyphenylboronic acid25487-66-554 % similar 3-Chloro-4-hydroxybenzoic acid3964-58-754 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Carboxy-3-chlorophenylboronic acid136496-72-5 4-Borono-3-chlorobenzoic acid851335-09-6

Elsewhere

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