chempirical

4-(Trifluoromethyl)phenylboronic acid

C7H6BF3O2CAS 128796-39-4189.93 g/mol

Open in Covalent MOL file
HOBHOFFF
Alkyl halideBoronic 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 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

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

1,4-Bis(trifluoromethyl)benzene433-19-257 % 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 (4-Fluorophenyl)boronic acid1765-93-150 % similar B-[4-Fluoro-3-(trifluoromethyl)phenyl]boronic acid182344-23-650 % similar 2-Fluoro-5-(trifluoromethyl)phenylboronic acid352535-96-750 % similar 4-(Trifluoromethyl)phenol402-45-950 % 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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