2-Chloro-5-(dihydroxyboranyl)benzoic acid

C₇H₆BClO₄CAS 913835-32-2200.38 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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

913835-32-2

SMILES

B(C1=CC(=C(C=C1)Cl)C(=O)O)(O)O

InChIKey

RHIXAJHFXGTSAL-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

3-Carboxy-4-chlorobenzeneboronic acid

Work with 2-Chloro-5-(dihydroxyboranyl)benzoic 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-Carboxy-4-fluorophenylboronic acid872460-12-362 % similar 2,5-Dichlorobenzoic acid50-79-362 % similar 1-Methyl 5-borono-2-chlorobenzoate874219-45-160 % similar 2-Chloro-5-hydroxybenzoic acid56961-30-958 % similar 4-Carboxy-3-fluorophenylboronic acid120153-08-458 % similar 2-Chloro-5-iodobenzoic acid19094-56-557 % similar 5-Bromo-2-chlorobenzoic acid21739-92-457 % similar 2-Chloro-5-fluorobenzoic acid2252-50-857 % 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 3-Borono-4-chlorobenzoic acid913835-75-3

Elsewhere

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