(2,4-difluoro-5-methylphenyl)boronic acid

• ChemBase ID: 244308
• Molecular Formular: C7H7BF2O2
• Molecular Mass: 171.9370864
• Monoisotopic Mass: 172.0507163
• SMILES: c1(c(cc(c(c1)C)F)F)B(O)O
• Canonical SMILES: OB(c1cc(C)c(cc1F)F)O
• InChI: InChI=1S/C7H7BF2O2/c1-4-2-5(8(11)12)7(10)3-6(4)9/h2-3,11-12H,1H3
• InChIKey: MIRDEWLPPDFBPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-difluoro-5-methylphenyl)boronic acid
• IUPAC Traditional name: 2,4-difluoro-5-methylphenylboronic acid
• Synonyms: (2,4-difluoro-5-methylphenyl)boronic acid

Database IDs

• CAS Number: 900175-09-9
• MDL Number: MFCD10697417
• PubChem SID: 164300218
• PubChem CID: 55262360

CALCULATED PROPERTIES

• Acid pKa: 8.249487
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3852317
• LogD (pH = 7.4): 2.328835
• Log P: 2.386
• Molar Refractivity: 36.0775 cm^3
• Polarizability: 14.773659 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.38

Product Information

• Purity: 95%; 98%