[3-(difluoromethyl)phenyl]boronic acid

• ChemBase ID: 94332
• Molecular Formular: C7H7BF2O2
• Molecular Mass: 171.9370864
• Monoisotopic Mass: 172.0507163
• SMILES: B(c1cc(ccc1)C(F)F)(O)O
• Canonical SMILES: OB(c1cccc(c1)C(F)F)O
• InChI: InChI=1S/C7H7BF2O2/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,7,11-12H
• InChIKey: MYJVGNXKXAYCTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(difluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(difluoromethyl)phenylboronic acid
• Synonyms: 3-(Difluoromethyl)benzeneboronic acid

Database IDs

• MDL Number: MFCD09864670
• PubChem SID: 162080986
• PubChem CID: 44717244

CALCULATED PROPERTIES

• Acid pKa: 8.693326
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8037233
• LogD (pH = 7.4): 1.7825555
• Log P: 1.804
• Molar Refractivity: 35.6875 cm^3
• Polarizability: 14.889545 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive