4-Bromo-2-fluorobenzeneboronic acid

C₆H₅BBrFO₂CAS 216393-64-5218.82 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 swallowed20% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 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

216393-64-5

SMILES

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

InChIKey

PKZHIIVZRPUZSU-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 4-Bromo-2-fluorobenzeneboronic 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

2,4-Difluorophenylboronic acid144025-03-660 % similar 4-Bromo-2,6-difluorophenylboronic acid352535-81-057 % similar (4-Chloro-2-fluorophenyl)boronic acid160591-91-356 % similar 2-Fluoro-4-methylphenylboronic acid170981-26-756 % similar B-(2-Fluoro-4-iodophenyl)boronic acid374790-98-456 % similar 1-Bromo-3,4-difluorobenzene348-61-854 % similar 3-Fluoro-4-biphenylboronic acid409108-13-053 % similar 2-Fluoro-4-(trifluoromethyl)benzeneboronic acid503309-11-353 % similar

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

Same formula

(5-Bromo-2-fluorophenyl)boronic acid112204-57-6 (3-Bromo-2-fluorophenyl)boronic acid352535-97-8 4-Bromo-3-fluorobenzeneboronic acid374790-97-3 B-(2-Bromo-6-fluorophenyl)boronic acid913835-80-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook