(3,4-diethoxyphenyl)boronic acid

• ChemBase ID: 264577
• Molecular Formular: C10H15BO4
• Molecular Mass: 210.0347
• Monoisotopic Mass: 210.10633936
• SMILES: B(c1cc(c(cc1)OCC)OCC)(O)O
• Canonical SMILES: CCOc1cc(ccc1OCC)B(O)O
• InChI: InChI=1S/C10H15BO4/c1-3-14-9-6-5-8(11(12)13)7-10(9)15-4-2/h5-7,12-13H,3-4H2,1-2H3
• InChIKey: BZKJGFWYSHWIPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-diethoxyphenyl)boronic acid
• IUPAC Traditional name: 3,4-diethoxyphenylboronic acid
• Synonyms: (3,4-diethoxyphenyl)boranediol

Database IDs

• MDL Number: MFCD11183306
• PubChem SID: 164320487
• PubChem CID: 18979404

CALCULATED PROPERTIES

• Acid pKa: 8.782049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8191744
• LogD (pH = 7.4): 1.8018391
• Log P: 1.8194
• Molar Refractivity: 53.0271 cm^3
• Polarizability: 22.259094 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 2.311

Product Information

• Purity: 95%