(4-ethoxy-2-methoxyphenyl)boronic acid

• ChemBase ID: 812728
• Molecular Formular: C9H13BO4
• Molecular Mass: 196.00812
• Monoisotopic Mass: 196.0906893
• SMILES: B(O)(O)c1c(cc(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(c(c1)OC)B(O)O
• InChI: InChI=1S/C9H13BO4/c1-3-14-7-4-5-8(10(11)12)9(6-7)13-2/h4-6,11-12H,3H2,1-2H3
• InChIKey: WMVVZNXFUFZMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxy-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 4-ethoxy-2-methoxyphenylboronic acid
• Synonyms: 4-ETHOXY-2-METHOXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 1207443-48-8

CALCULATED PROPERTIES

• Acid pKa: 8.542216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4765083
• LogD (pH = 7.4): 1.4468324
• Log P: 1.4769
• Molar Refractivity: 48.2785 cm^3
• Polarizability: 20.422956 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%