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

• ChemBase ID: 292169
• Molecular Formular: C7H6BF3O3
• Molecular Mass: 205.9269496
• Monoisotopic Mass: 206.03620911
• SMILES: FC(c1c(O)c(B(O)O)ccc1)(F)F
• Canonical SMILES: OB(c1cccc(c1O)C(F)(F)F)O
• InChI: InChI=1S/C7H6BF3O3/c9-7(10,11)4-2-1-3-5(6(4)12)8(13)14/h1-3,12-14H
• InChIKey: PDKFKKGOOLKAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy-3-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-hydroxy-3-(trifluoromethyl)phenylboronic acid
• Synonyms: (2-Hydroxy-3-(trifluoromethyl)phenyl)boronic acid; 2-HYDROXY-3-(TRIFLUOROMETHYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 1072944-17-2
• MDL Number: MFCD08689548
• PubChem SID: 180677700
• PubChem CID: 46739026

CALCULATED PROPERTIES

• Acid pKa: 8.248023
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2374287
• LogD (pH = 7.4): 2.180479
• Log P: 2.2382
• Molar Refractivity: 38.5581 cm^3
• Polarizability: 15.506808 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%