[3-(difluoromethoxy)phenyl]boronic acid

• ChemBase ID: 94312
• Molecular Formular: C7H7BF2O3
• Molecular Mass: 187.9364864
• Monoisotopic Mass: 188.04563092
• SMILES: B(c1cc(ccc1)OC(F)F)(O)O
• Canonical SMILES: FC(Oc1cccc(c1)B(O)O)F
• InChI: InChI=1S/C7H7BF2O3/c9-7(10)13-6-3-1-2-5(4-6)8(11)12/h1-4,7,11-12H
• InChIKey: FGQKXEUNYFZVMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(difluoromethoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-(difluoromethoxy)phenylboronic acid
• Synonyms: 1-Borono-3-(difluoromethoxy)benzene; 3-(Difluoromethoxy)benzeneboronic acid; 3-(DIFLUOROMETHOXY)-BENZENEBORONIC ACID

Database IDs

• CAS Number: 866607-09-2
• MDL Number: MFCD08706282
• PubChem SID: 162080966
• PubChem CID: 17750069

CALCULATED PROPERTIES

• Acid pKa: 8.637127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2409852
• LogD (pH = 7.4): 2.2169743
• Log P: 2.2413
• Molar Refractivity: 37.0756 cm^3
• Polarizability: 15.661639 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%