[3,4-difluoro-5-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 291094
• Molecular Formular: C7H4BF5O2
• Molecular Mass: 225.908476
• Monoisotopic Mass: 226.02245087
• SMILES: FC(c1c(F)c(F)cc(B(O)O)c1)(F)F
• Canonical SMILES: OB(c1cc(F)c(c(c1)C(F)(F)F)F)O
• InChI: InChI=1S/C7H4BF5O2/c9-5-2-3(8(14)15)1-4(6(5)10)7(11,12)13/h1-2,14-15H
• InChIKey: LPOLDWSSSVLGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,4-difluoro-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3,4-difluoro-5-(trifluoromethyl)phenylboronic acid
• Synonyms: (3,4-Difluoro-5-(trifluoromethyl)phenyl)boronic acid

Database IDs

• CAS Number: 864759-64-8
• MDL Number: MFCD08706255
• PubChem SID: 180676625
• PubChem CID: 17750044

CALCULATED PROPERTIES

• Acid pKa: 8.553975
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8012187
• LogD (pH = 7.4): 2.7723103
• Log P: 2.8016
• Molar Refractivity: 37.01 cm^3
• Polarizability: 14.66989 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%