[4-hydroxy-3-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 294657
• Molecular Formular: C7H6BF3O3
• Molecular Mass: 205.9269496
• Monoisotopic Mass: 206.03620911
• SMILES: FC(c1cc(B(O)O)ccc1O)(F)F
• Canonical SMILES: OB(c1ccc(c(c1)C(F)(F)F)O)O
• InChI: InChI=1S/C7H6BF3O3/c9-7(10,11)5-3-4(8(13)14)1-2-6(5)12/h1-3,12-14H
• InChIKey: GAQZFSBHSWBMRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-hydroxy-3-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-hydroxy-3-(trifluoromethyl)phenylboronic acid
• Synonyms: (4-Hydroxy-3-(trifluoromethyl)phenyl)boronic acid

Database IDs

• CAS Number: 1187874-94-7
• MDL Number: MFCD18384143
• PubChem SID: 180680188
• PubChem CID: 57497349

CALCULATED PROPERTIES

• Acid pKa: 7.4895673
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2337852
• LogD (pH = 7.4): 1.9768412
• Log P: 2.2382
• Molar Refractivity: 38.5581 cm^3
• Polarizability: 15.5049 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%