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

• ChemBase ID: 291089
• Molecular Formular: C7H7BF2O3
• Molecular Mass: 187.9364864
• Monoisotopic Mass: 188.04563092
• SMILES: COc1c(F)c(B(O)O)ccc1F
• Canonical SMILES: COc1c(F)ccc(c1F)B(O)O
• InChI: InChI=1S/C7H7BF2O3/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3,11-12H,1H3
• InChIKey: NRIQRAMCXSJILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 406482-18-6
• MDL Number: MFCD19981523
• PubChem SID: 180676620
• PubChem CID: 54758893

CALCULATED PROPERTIES

• Acid pKa: 8.158897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6651536
• LogD (pH = 7.4): 1.5966789
• Log P: 1.6661
• Molar Refractivity: 37.4995 cm^3
• Polarizability: 15.603107 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%