3-Chloro-4-methylphenylboronic acid

C₇H₈BClO₂CAS 175883-63-3170.40 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid

Properties

Molecular formula: C₇H₈BClO₂
Molar mass: 170.40 g/mol
Exact mass: 170.0306 Da
logP: 0.33Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed12.5% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation87.5% of notifiers

Aggregated from 8 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

175883-63-3

SMILES

Cc1ccc(B(O)O)cc1Cl

InChIKey

YTJUYWRCAZWVSX-UHFFFAOYSA-N

InChI

InChI=1S/C7H8BClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3

Weigh it out

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

Names and synonyms

4 names

B-(3-Chloro-4-methylphenyl)boronic acid
Boronic acid, B-(3-chloro-4-methylphenyl)-
Boronic acid, (3-chloro-4-methylphenyl)-
(3-Chloro-4-methylphenyl)boronic acid

Work with 3-Chloro-4-methylphenylboronic 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-Dichlorobenzeneboronic acid151169-75-464 % similar 3,4-Dimethylphenylboronic acid55499-43-964 % similar 3-Chloro-4-hydroxyphenylboronic acid182344-13-458 % similar 3-Chloro-4-fluorophenylboronic acid144432-85-956 % similar 3-Fluoro-4-methylphenylboronic acid168267-99-056 % similar 3-Chloro-4-methoxybenzeneboronic acid175883-60-056 % similar (3,4,5-Trichlorophenyl)boronic acid862248-93-955 % similar Chloro-p-xylene95-72-752 % similar

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

Same formula

5-Chloro-2-methylphenylboronic acid148839-33-2 2-Chloro-5-methylphenylboronic acid193353-35-4 (4-Chloro-2-methylphenyl)boronic acid209919-30-2

Elsewhere

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