3,5-Dibromobenzeneboronic acid

C₆H₅BBr₂O₂CAS 117695-55-3279.72 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid

Properties

Molecular formula: C₆H₅BBr₂O₂
Molar mass: 279.72 g/mol
Exact mass: 277.8749 Da
logP: 0.89Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed14.3% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H332 Harmful if inhaled14.3% of notifiers
H335 May cause respiratory irritation71.4% of notifiers

Aggregated from 7 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

117695-55-3

SMILES

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

InChIKey

WQBLCGDZYFKINX-UHFFFAOYSA-N

InChI

InChI=1S/C6H5BBr2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10-11H

Weigh it out

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

Work with 3,5-Dibromobenzeneboronic 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-Bromophenyl)boronic acid89598-96-960 % similar 5-Bromopyridine-3-boronic acid452972-09-758 % similar (4-Bromophenyl)boronic acid5467-74-357 % similar 4'-Bromo-4-biphenylboronic Acid (contains varying amounts of Anhydride)480996-05-250 % similar 1,3,5-Tribromobenzene626-39-150 % similar 4-Bromo-2,6-difluorophenylboronic acid352535-81-048 % similar (3,5-Difluorophenyl)boronic acid156545-07-244 % similar 3,5-Dimethylphenylboronic acid172975-69-844 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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