[4-(difluoromethoxy)-3,5-difluorophenyl]boronic acid

• ChemBase ID: 179986
• Molecular Formular: C7H5BF4O3
• Molecular Mass: 223.9174128
• Monoisotopic Mass: 224.0267873
• SMILES: c1(cc(c(c(c1)F)OC(F)F)F)B(O)O
• Canonical SMILES: OB(c1cc(F)c(c(c1)F)OC(F)F)O
• InChI: InChI=1S/C7H5BF4O3/c9-4-1-3(8(13)14)2-5(10)6(4)15-7(11)12/h1-2,7,13-14H
• InChIKey: MMZMGLLJCWTMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(difluoromethoxy)-3,5-difluorophenyl]boronic acid
• IUPAC Traditional name: 4-(difluoromethoxy)-3,5-difluorophenylboronic acid
• Synonyms: 3,5-Difluoro-4-difluoromethoxyphenylboronic acid

Database IDs

• CAS Number: 915401-97-7
• PubChem SID: 164235896
• PubChem CID: 17750063

CALCULATED PROPERTIES

• Acid pKa: 8.529972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.519897
• LogD (pH = 7.4): 2.4894032
• Log P: 2.5203
• Molar Refractivity: 37.5084 cm^3
• Polarizability: 15.482017 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true