(5-Bromo-2-fluorophenyl)boronic acid

C₆H₅BBrFO₂CAS 112204-57-6218.82 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid

Properties

Molecular formula: C₆H₅BBrFO₂
Molar mass: 218.82 g/mol
Exact mass: 217.9550 Da
logP: 0.27Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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

112204-57-6

SMILES

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

InChIKey

IGBDPRKNAFOOGY-UHFFFAOYSA-N

InChI

InChI=1S/C6H5BBrFO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,10-11H

Weigh it out

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

Names and synonyms

1 names

5-Bromo-2-fluorobenzeneboronic acid 98

Work with (5-Bromo-2-fluorophenyl)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

2,5-Difluorophenylboronic acid193353-34-360 % similar 2-Fluoro-5-methylphenylboronic acid166328-16-156 % similar (5-Chloro-2-fluoro-phenyl)boronic acid352535-83-256 % similar 1-Bromo-3,4-difluorobenzene348-61-854 % similar 2-Fluoro-5-(trifluoromethyl)phenylboronic acid352535-96-753 % similar 2,4,5-Trifluorophenylboronic acid247564-72-352 % similar 5-Bromo-2-fluorophenol112204-58-752 % similar 4-Bromo-2,6-difluorophenylboronic acid352535-81-052 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-2-fluorobenzeneboronic acid216393-64-5 (3-Bromo-2-fluorophenyl)boronic acid352535-97-8 4-Bromo-3-fluorobenzeneboronic acid374790-97-3 (2-Bromo-6-fluorophenyl)boronic acid913835-80-0

Elsewhere

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