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

• ChemBase ID: 292171
• Molecular Formular: C7H6BF3O3
• Molecular Mass: 205.9269496
• Monoisotopic Mass: 206.03620911
• SMILES: FC(c1ccc(B(O)O)c(O)c1)(F)F
• Canonical SMILES: OB(c1ccc(cc1O)C(F)(F)F)O
• InChI: InChI=1S/C7H6BF3O3/c9-7(10,11)4-1-2-5(8(13)14)6(12)3-4/h1-3,12-14H
• InChIKey: GYGNUMOLFBSVCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy-4-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-hydroxy-4-(trifluoromethyl)phenylboronic acid
• Synonyms: (2-Hydroxy-4-(trifluoromethyl)phenyl)boronic acid

Database IDs

• CAS Number: 1072951-50-8
• MDL Number: MFCD03094996
• PubChem SID: 180677702
• PubChem CID: 46739103

CALCULATED PROPERTIES

• Acid pKa: 8.381081
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2376323
• LogD (pH = 7.4): 2.1951978
• Log P: 2.2382
• Molar Refractivity: 38.5581 cm^3
• Polarizability: 15.50603 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%