4-Borono-3-chlorobenzoic acid

C₇H₆BClO₄CAS 851335-09-6200.38 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

Danger

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

851335-09-6

SMILES

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

InChIKey

FYDHSNLXZRGWFU-UHFFFAOYSA-N

InChI

InChI=1S/C7H6BClO4/c9-6-3-4(7(10)11)1-2-5(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

8 names

Benzoic acid, 4-borono-3-chloro-
3-Chloro-4-(dihydroxyboryl)benzoic acid
4-Carboxy-2-chlorobenzeneboronic acid
4-Carboxy-2-chlorophenylboronic acid
4-(Dihydroxyboranyl)-3-chlorobenzoic acid
3-Chloro-4-(dihydroxyboranyl)benzoic acid
2-Chloro-4-carboxyphenylboronic acid
Simtuzumab

Work with 4-Borono-3-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 4-Carboxy-2-fluorobenzeneboronic acid851335-07-462 % similar 2-Chloro-4-(methoxycarbonyl)benzeneboronic acid603122-80-160 % similar 3-Chloro-4-hydroxybenzoic acid3964-58-758 % similar 3-Borono-4-fluorobenzoic acid874219-59-758 % similar 4-Amino-3-chlorobenzoic acid2486-71-757 % similar 4-Bromo-3-chlorobenzoic acid25118-59-657 % similar 3-Chloro-4-fluorobenzoic acid403-16-757 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Carboxy-3-chlorophenylboronic acid136496-72-5 2-Chloro-5-(dihydroxyboranyl)benzoic acid913835-32-2 3-Borono-4-chlorobenzoic acid913835-75-3

Elsewhere

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