2,4,5-Trifluorophenylboronic acid

C₆H₄BF₃O₂CAS 247564-72-3175.90 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid

Properties

Molecular formula: C₆H₄BF₃O₂
Molar mass: 175.90 g/mol
Exact mass: 176.0256 Da
logP: -0.22Crippen 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 irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% 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

247564-72-3

SMILES

OB(O)c1cc(F)c(F)cc1F

InChIKey

KCHHKNCSISEAAE-UHFFFAOYSA-N

InChI

InChI=1S/C6H4BF3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2,11-12H

Weigh it out

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

Names and synonyms

4 names

(2,4,5-Trifluorophenyl)boronic acid
Boronic acid, B-(2,4,5-trifluorophenyl)-
Boronic acid, (2,4,5-trifluorophenyl)-
B-(2,4,5-Trifluorophenyl)boronic acid

Work with 2,4,5-Trifluorophenylboronic 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 acid144025-03-656 % similar 2,5-Difluorophenylboronic acid193353-34-356 % similar 2,4-Difluoro-5-nitrophenylboronic acid325786-11-653 % similar (5-Bromo-2-fluorophenyl)boronic acid112204-57-652 % similar (4-Chloro-2-fluorophenyl)boronic acid160591-91-352 % similar 2-Fluoro-5-methylphenylboronic acid166328-16-152 % similar 2-Fluoro-4-methylphenylboronic acid170981-26-752 % similar 4-Bromo-2-fluorobenzeneboronic acid216393-64-552 % similar

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

Same formula

(3,4,5-Trifluorophenyl)boronic acid143418-49-9 2,4,6-Trifluorophenylboronic acid182482-25-3 2,3,4-Trifluorobenzeneboronic acid226396-32-3 2,3,6-Trifluorophenylboronic acid247564-71-2 2,3,5-Trifluorophenylboronic acid247564-73-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook