3-Chloro-4-(methoxycarbonyl)benzeneboronic acid

C₈H₈BClO₄CAS 603122-82-3214.41 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid Ester

Properties

Molecular formula: C₈H₈BClO₄
Molar mass: 214.41 g/mol
Exact mass: 214.0204 Da
logP: -0.19Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

603122-82-3

SMILES

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

InChIKey

DJOMWLVGTUQULT-UHFFFAOYSA-N

InChI

InChI=1S/C8H8BClO4/c1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h2-4,12-13H,1H3

Weigh it out

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

Names and synonyms

1 names

(3-Chloro-4-methoxycarbonyl)benzeneboronic acid

Work with 3-Chloro-4-(methoxycarbonyl)benzeneboronic 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-Fluoro-4-(methoxycarbonyl)benzeneboronic acid505083-04-566 % similar 4-Fluoro-3-(methoxycarbonyl)phenylboronic acid874219-35-962 % similar Methyl 2,4-dichlorobenzoate35112-28-862 % similar 4-Carboxy-3-chlorophenylboronic acid136496-72-560 % similar 4-Bromo-2-chlorobenzoic acid methyl ester185312-82-759 % similar Methyl 4-amino-2-chlorobenzoate46004-37-959 % similar Methyl 2-chloro-4-fluorobenzoate85953-29-359 % similar 3-(Methoxycarbonyl)benzeneboronic acid99769-19-459 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-4-(methoxycarbonyl)benzeneboronic acid603122-80-1 1-Methyl 5-borono-2-chlorobenzoate874219-45-1

Elsewhere

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