[2-(difluoromethoxy)phenyl]boronic acid

• ChemBase ID: 94285
• Molecular Formular: C7H7BF2O3
• Molecular Mass: 187.9364864
• Monoisotopic Mass: 188.04563092
• SMILES: B(c1c(cccc1)OC(F)F)(O)O
• Canonical SMILES: FC(Oc1ccccc1B(O)O)F
• InChI: InChI=1S/C7H7BF2O3/c9-7(10)13-6-4-2-1-3-5(6)8(11)12/h1-4,7,11-12H
• InChIKey: HTVPSERVQUKECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(difluoromethoxy)phenyl]boronic acid
• IUPAC Traditional name: 2-(difluoromethoxy)phenylboronic acid
• Synonyms: (2-(Difluoromethoxy)phenyl)boronic acid; 2-(Difluoromethoxy)benzeneboronic acid

Database IDs

• CAS Number: 947533-11-1
• MDL Number: MFCD09864668
• PubChem SID: 162080939
• PubChem CID: 43145272

CALCULATED PROPERTIES

• Acid pKa: 8.357237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2407005
• LogD (pH = 7.4): 2.1960704
• Log P: 2.2413
• Molar Refractivity: 37.0756 cm^3
• Polarizability: 15.66345 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95+%