(6-ethoxy-2,3-difluorophenyl)boronic acid

• ChemBase ID: 32587
• Molecular Formular: C8H9BF2O3
• Molecular Mass: 201.9630664
• Monoisotopic Mass: 202.06128099
• SMILES: c1(c(c(ccc1OCC)F)F)B(O)O
• Canonical SMILES: CCOc1ccc(c(c1B(O)O)F)F
• InChI: InChI=1S/C8H9BF2O3/c1-2-14-6-4-3-5(10)8(11)7(6)9(12)13/h3-4,12-13H,2H2,1H3
• InChIKey: KVSMPXUZSFLBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-ethoxy-2,3-difluorophenyl)boronic acid
• IUPAC Traditional name: 6-ethoxy-2,3-difluorophenylboronic acid
• Synonyms: 2,3-Difluoro-6-ethoxyphenylboronic acid

Database IDs

• MDL Number: MFCD12026698
• PubChem SID: 160995894
• PubChem CID: 44558117

CALCULATED PROPERTIES

• Acid pKa: 7.742739
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0061371
• LogD (pH = 7.4): 1.8464549
• Log P: 2.0086
• Molar Refractivity: 42.2481 cm^3
• Polarizability: 17.405624 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