(3,4-difluoro-5-methoxyphenyl)boronic acid

• ChemBase ID: 94072
• Molecular Formular: C7H7BF2O3
• Molecular Mass: 187.9364864
• Monoisotopic Mass: 188.04563092
• SMILES: B(c1cc(c(c(c1)F)F)OC)(O)O
• Canonical SMILES: COc1cc(cc(c1F)F)B(O)O
• InChI: InChI=1S/C7H7BF2O3/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,11-12H,1H3
• InChIKey: PKWMIAHGHFOLHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-difluoro-5-methoxyphenyl)boronic acid
• IUPAC Traditional name: 3,4-difluoro-5-methoxyphenylboronic acid
• Synonyms: (3,4-Difluoro-5-methoxyphenyl)boronic acid; 3,4-Difluoro-5-methoxybenzeneboronic acid

Database IDs

• CAS Number: 925910-42-5
• MDL Number: MFCD09907960
• PubChem SID: 162080727
• PubChem CID: 17750151

CALCULATED PROPERTIES

• Acid pKa: 8.5492325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6657145
• LogD (pH = 7.4): 1.6364993
• Log P: 1.6661
• Molar Refractivity: 37.4995 cm^3
• Polarizability: 15.59919 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%