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

• ChemBase ID: 291156
• Molecular Formular: C8H9BF2O3
• Molecular Mass: 201.9630664
• Monoisotopic Mass: 202.06128099
• SMILES: Fc1c(OCC)cc(B(O)O)c(F)c1
• Canonical SMILES: CCOc1cc(B(O)O)c(cc1F)F
• InChI: InChI=1S/C8H9BF2O3/c1-2-14-8-3-5(9(12)13)6(10)4-7(8)11/h3-4,12-13H,2H2,1H3
• InChIKey: POUSZLWTMJIPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-ethoxy-2,4-difluorophenyl)boronic acid
• IUPAC Traditional name: 5-ethoxy-2,4-difluorophenylboronic acid
• Synonyms: (5-Ethoxy-2,4-difluorophenyl)boronic acid

Database IDs

• CAS Number: 900175-12-4
• MDL Number: MFCD18783133
• PubChem SID: 180676687
• PubChem CID: 53216558

CALCULATED PROPERTIES

• Acid pKa: 8.138158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0076075
• LogD (pH = 7.4): 1.9360503
• Log P: 2.0086
• Molar Refractivity: 42.2481 cm^3
• Polarizability: 17.405386 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%