3-Chlorophenylboronic acid

C₆H₆BClO₂CAS 63503-60-6156.37 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid

Properties

Molecular formula: C₆H₆BClO₂
Molar mass: 156.37 g/mol
Exact mass: 156.0149 Da
logP: 0.02Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed80% of notifiers
H312 Harmful in contact with skin74.5% of notifiers
H315 Causes skin irritation23.6% of notifiers
H319 Causes serious eye irritation23.6% of notifiers
H332 Harmful if inhaled74.5% of notifiers
H335 May cause respiratory irritation21.8% of notifiers

Aggregated from 55 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

63503-60-6

SMILES

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

InChIKey

SDEAGACSNFSZCU-UHFFFAOYSA-N

InChI

InChI=1S/C6H6BClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H

Weigh it out

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

Names and synonyms

1 names

(3-Chlorophenyl)boronic acid

Work with 3-Chlorophenylboronic 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

1,3-Benzenediboronic acid4612-28-668 % similar 3,5-Dichlorophenylboronic acid67492-50-663 % similar 3-Fluorophenylboronic acid768-35-456 % similar (3-Hydroxyphenyl)boronic acid87199-18-656 % similar 3-Methylphenylboronic acid17933-03-854 % similar 3-Iodophenylboronic acid221037-98-554 % similar 3-Aminophenylboronic acid30418-59-854 % similar Biphenyl-3-boronic acid5122-95-254 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(4-Chlorophenyl)boronic acid1679-18-1 2-Chlorophenylboronic acid3900-89-8

Elsewhere

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