[4-(difluoromethoxy)phenyl]boronic acid

• ChemBase ID: 94213
• Molecular Formular: C7H7BF2O3
• Molecular Mass: 187.9364864
• Monoisotopic Mass: 188.04563092
• SMILES: B(c1ccc(cc1)OC(F)F)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OC(F)F)O
• InChI: InChI=1S/C7H7BF2O3/c9-7(10)13-6-3-1-5(2-4-6)8(11)12/h1-4,7,11-12H
• InChIKey: MFZNJRNTHPKCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(difluoromethoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(difluoromethoxy)phenylboronic acid
• Synonyms: 4-Borono-alpha,alpha-difluoroanisole; 4-(Difluoromethoxy)benzeneboronic acid

Database IDs

• CAS Number: 688810-12-0
• MDL Number: MFCD09864667
• PubChem SID: 162080868
• PubChem CID: 23082146

CALCULATED PROPERTIES

• Acid pKa: 8.832622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.241099
• LogD (pH = 7.4): 2.225635
• Log P: 2.2413
• Molar Refractivity: 37.0756 cm^3
• Polarizability: 15.66137 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Store under Argon/Keep Cold