(3-ethoxy-4-methoxyphenyl)boronic acid

• ChemBase ID: 291160
• Molecular Formular: C9H13BO4
• Molecular Mass: 196.00812
• Monoisotopic Mass: 196.0906893
• SMILES: COc1ccc(B(O)O)cc1OCC
• Canonical SMILES: CCOc1cc(ccc1OC)B(O)O
• InChI: InChI=1S/C9H13BO4/c1-3-14-9-6-7(10(11)12)4-5-8(9)13-2/h4-6,11-12H,3H2,1-2H3
• InChIKey: QQECMULEKNGSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915201-13-7
• MDL Number: MFCD09972114
• PubChem SID: 180676691
• PubChem CID: 46738762

CALCULATED PROPERTIES

• Acid pKa: 8.784117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4766755
• LogD (pH = 7.4): 1.4594208
• Log P: 1.4769
• Molar Refractivity: 48.2785 cm^3
• Polarizability: 20.422571 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%