(3-Bromophenyl)boronic acid

C₆H₆BBrO₂CAS 89598-96-9200.83 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid

Properties

Molecular formula: C₆H₆BBrO₂
Molar mass: 200.83 g/mol
Exact mass: 199.9644 Da
logP: 0.13Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed11.1% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H315 Causes skin irritation88.9% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H332 Harmful if inhaled11.1% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 9 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

89598-96-9

SMILES

B(C1=CC(=CC=C1)Br)(O)O

InChIKey

AFSSVCNPDKKSRR-UHFFFAOYSA-N

InChI

InChI=1S/C6H6BBrO2/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-Bromophenylboronic acid

Work with (3-Bromophenyl)boronic 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 acid4612-28-665 % similar 3,5-Dibromobenzeneboronic acid117695-55-360 % similar 3-Chlorophenylboronic acid63503-60-654 % similar 3-Fluorophenylboronic acid768-35-454 % similar (3-Hydroxyphenyl)boronic acid87199-18-654 % similar 1,3-Dibromobenzene108-36-152 % similar 3-Methylphenylboronic acid17933-03-852 % similar 3-Iodophenylboronic acid221037-98-552 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(2-Bromophenyl)boronic acid244205-40-1 (4-Bromophenyl)boronic acid5467-74-3

Elsewhere

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