(4-ethoxy-2,6-difluorophenyl)boronic acid

• ChemBase ID: 32850
• Molecular Formular: C8H9BF2O3
• Molecular Mass: 201.9630664
• Monoisotopic Mass: 202.06128099
• SMILES: c1(c(cc(cc1F)OCC)F)B(O)O
• Canonical SMILES: CCOc1cc(F)c(c(c1)F)B(O)O
• InChI: InChI=1S/C8H9BF2O3/c1-2-14-5-3-6(10)8(9(12)13)7(11)4-5/h3-4,12-13H,2H2,1H3
• InChIKey: MCHIBZJJQDCWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxy-2,6-difluorophenyl)boronic acid
• IUPAC Traditional name: 4-ethoxy-2,6-difluorophenylboronic acid
• Synonyms: 4-Ethoxy-2,6-difluorophenylboronic acid

Database IDs

• MDL Number: MFCD12026735
• PubChem SID: 160996157
• PubChem CID: 44558122

CALCULATED PROPERTIES

• Acid pKa: 7.801531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.006448
• LogD (pH = 7.4): 1.863967
• Log P: 2.0086
• Molar Refractivity: 42.2481 cm^3
• Polarizability: 17.407303 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false