(2-fluoro-6-methylphenyl)boronic acid

• ChemBase ID: 291260
• Molecular Formular: C7H8BFO2
• Molecular Mass: 153.9466232
• Monoisotopic Mass: 154.06013812
• SMILES: Cc1c(B(O)O)c(F)ccc1
• Canonical SMILES: OB(c1c(C)cccc1F)O
• InChI: InChI=1S/C7H8BFO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,10-11H,1H3
• InChIKey: UGGFAYXDRNOISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-6-methylphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-6-methylphenylboronic acid
• Synonyms: (2-Fluoro-6-methylphenyl)boronic acid

Database IDs

• CAS Number: 887471-69-4
• MDL Number: MFCD13194360
• PubChem SID: 180676791
• PubChem CID: 54758890

CALCULATED PROPERTIES

• Acid pKa: 8.266212
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2457607
• LogD (pH = 7.4): 2.1913614
• Log P: 2.2465
• Molar Refractivity: 35.8611 cm^3
• Polarizability: 14.985455 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%