(2,3-difluoro-4-methylphenyl)boronic acid

• ChemBase ID: 291092
• Molecular Formular: C7H7BF2O2
• Molecular Mass: 171.9370864
• Monoisotopic Mass: 172.0507163
• SMILES: Cc1ccc(B(O)O)c(F)c1F
• Canonical SMILES: OB(c1ccc(c(c1F)F)C)O
• InChI: InChI=1S/C7H7BF2O2/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3,11-12H,1H3
• InChIKey: ZSNYLXVAUJWEMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-difluoro-4-methylphenyl)boronic acid
• IUPAC Traditional name: 2,3-difluoro-4-methylphenylboronic acid
• Synonyms: (2,3-Difluoro-4-methylphenyl)boronic acid

Database IDs

• CAS Number: 508235-16-3
• MDL Number: MFCD09751348
• PubChem SID: 180676623
• PubChem CID: 23531415

CALCULATED PROPERTIES

• Acid pKa: 8.179145
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3850968
• LogD (pH = 7.4): 2.319511
• Log P: 2.386
• Molar Refractivity: 36.0775 cm^3
• Polarizability: 14.772879 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%