4-(Trifluoromethyl)phenylboronic acid

C₇H₆BF₃O₂CAS 128796-39-4189.93 g/mol

Open in Covalent MOL file

Alkyl halide Boronic acid

Properties

Molecular formula: C₇H₆BF₃O₂
Molar mass: 189.93 g/mol
Exact mass: 190.0413 Da
Melting point: 230–235 °C (decomposes)
logP: 0.39Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed80.8% of notifiers
H315 Causes skin irritation23.1% of notifiers
H319 Causes serious eye irritation23.1% of notifiers
H335 May cause respiratory irritation19.2% of notifiers

Aggregated from 52 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

128796-39-4

SMILES

OB(O)c1ccc(C(F)(F)F)cc1

InChIKey

ALMFIOZYDASRRC-UHFFFAOYSA-N

InChI

InChI=1S/C7H6BF3O2/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4,12-13H

Weigh it out

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

Names and synonyms

6 names

Boronic acid, B-[4-(trifluoromethyl)phenyl]-
Boronic acid, [4-(trifluoromethyl)phenyl]-
B-[4-(Trifluoromethyl)phenyl]boronic acid
4-(Trifluoromethyl)benzeneboronic acid
α,α,α-Trifluoro-p-tolylboronic acid
[p-(Trifluoromethyl)phenyl]boronic acid

Work with 4-(Trifluoromethyl)phenylboronic 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

3,5-Bis-trifluoromethylphenylboronic acid73852-19-462 % similar 1,4-Bis(trifluoromethyl)benzene433-19-257 % similar 1,4-Benzenediboronic acid4612-26-457 % similar 4-tert-Butylphenylboronic acid123324-71-056 % similar 5-(Trifluoromethyl)pyridin-2-ylboronic acid1162257-58-052 % similar 2,4-Bis(trifluoromethyl)phenylboronic acid153254-09-252 % similar 2-Trifluoromethyl-5-pyridineboric acid868662-36-652 % similar 4-Trifluoromethoxyphenylboronic acid139301-27-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Trifluoromethylphenylboronic acid1423-26-3 2-Trifluoromethylphenylboronic acid1423-27-4

Elsewhere

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