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

• ChemBase ID: 32583
• Molecular Formular: C8H9BF2O3
• Molecular Mass: 201.9630664
• Monoisotopic Mass: 202.06128099
• SMILES: c1(c(c(c(cc1)OCC)F)F)B(O)O
• Canonical SMILES: CCOc1ccc(c(c1F)F)B(O)O
• InChI: InChI=1S/C8H9BF2O3/c1-2-14-6-4-3-5(9(12)13)7(10)8(6)11/h3-4,12-13H,2H2,1H3
• InChIKey: OBKSFBWOZSQGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxy-2,3-difluorophenyl)boronic acid
• IUPAC Traditional name: 4-ethoxy-2,3-difluorophenylboronic acid
• Synonyms: 2,3-Difluoro-4-ethoxyphenylboronic acid; 2,3-Difluoro-4-ethoxybenzeneboronic acid 98%; 2,3-Difluoro-4-ethoxybenzeneboronic acid

Database IDs

• CAS Number: 212386-71-5
• MDL Number: MFCD09258743
• PubChem SID: 160995890
• PubChem CID: 15135235

CALCULATED PROPERTIES

• Acid pKa: 8.186781
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0077124
• LogD (pH = 7.4): 1.9431888
• Log P: 2.0086
• Molar Refractivity: 42.2481 cm^3
• Polarizability: 17.403904 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-154 .C; 151-154°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%