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

• ChemBase ID: 806210
• Molecular Formular: C7H7BF2O3
• Molecular Mass: 187.9364864
• Monoisotopic Mass: 188.04563092
• SMILES: B(O)(O)c1cc(c(c(c1)F)OC)F
• Canonical SMILES: COc1c(F)cc(cc1F)B(O)O
• InChI: InChI=1S/C7H7BF2O3/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,11-12H,1H3
• InChIKey: JJRIEFCRGWHLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-difluoro-4-methoxyphenyl)boronic acid
• IUPAC Traditional name: 3,5-difluoro-4-methoxyphenylboronic acid
• Synonyms: 3,5-DIFLUORO-4-METHOXY-PHENYLBORONIC ACID

Database IDs

• CAS Number: 208641-98-9

CALCULATED PROPERTIES

• Acid pKa: 8.572431
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6657345
• LogD (pH = 7.4): 1.6379902
• Log P: 1.6661
• Molar Refractivity: 37.4995 cm^3
• Polarizability: 15.601792 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%