[4-(difluoromethyl)phenyl]boronic acid

• ChemBase ID: 94314
• Molecular Formular: C7H7BF2O2
• Molecular Mass: 171.9370864
• Monoisotopic Mass: 172.0507163
• SMILES: B(c1ccc(cc1)C(F)F)(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(F)F)O
• InChI: InChI=1S/C7H7BF2O2/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,7,11-12H
• InChIKey: BKHBDGFRIWAUKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(difluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(difluoromethyl)phenylboronic acid
• Synonyms: 4-Borono-alpha,alpha-difluorotoluene; 4-Boronobenzal fluoride; 4-(Difluoromethyl)benzeneboronic acid; (4-(Difluoromethyl)phenyl)boronic acid

Database IDs

• CAS Number: 946525-43-5
• MDL Number: MFCD09056705
• PubChem SID: 162080968
• PubChem CID: 20777176

CALCULATED PROPERTIES

• Acid pKa: 8.737431
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.80375
• LogD (pH = 7.4): 1.7845808
• Log P: 1.804
• Molar Refractivity: 35.6875 cm^3
• Polarizability: 14.889447 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%