(4-ethoxy-3-methoxyphenyl)boronic acid

• ChemBase ID: 291159
• Molecular Formular: C9H13BO4
• Molecular Mass: 196.00812
• Monoisotopic Mass: 196.0906893
• SMILES: COc1cc(B(O)O)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1OC)B(O)O
• InChI: InChI=1S/C9H13BO4/c1-3-14-8-5-4-7(10(11)12)6-9(8)13-2/h4-6,11-12H,3H2,1-2H3
• InChIKey: CXTNPDZQQOJCFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxy-3-methoxyphenyl)boronic acid
• IUPAC Traditional name: 4-ethoxy-3-methoxyphenylboronic acid
• Synonyms: (4-Ethoxy-3-methoxyphenyl)boronic acid

Database IDs

• CAS Number: 1189126-30-4
• MDL Number: MFCD20441840
• PubChem SID: 180676690
• PubChem CID: 54758872

CALCULATED PROPERTIES

• Acid pKa: 8.782839
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4766749
• LogD (pH = 7.4): 1.4593704
• Log P: 1.4769
• Molar Refractivity: 48.2785 cm^3
• Polarizability: 20.422573 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%