(2-ethoxy-5-methoxyphenyl)boronic acid

• ChemBase ID: 32701
• Molecular Formular: C9H13BO4
• Molecular Mass: 196.00812
• Monoisotopic Mass: 196.0906893
• SMILES: c1(c(ccc(c1)OC)OCC)B(O)O
• Canonical SMILES: CCOc1ccc(cc1B(O)O)OC
• InChI: InChI=1S/C9H13BO4/c1-3-14-9-5-4-7(13-2)6-8(9)10(11)12/h4-6,11-12H,3H2,1-2H3
• InChIKey: QZURUWKQPQTXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxy-5-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-ethoxy-5-methoxyphenylboronic acid
• Synonyms: 2-Ethoxy-5-methoxyphenylboronic acid; 2-Ethoxy-5-methoxybenzeneboronic acid

Database IDs

• CAS Number: 957065-85-9
• MDL Number: MFCD09878346
• PubChem SID: 160996008
• PubChem CID: 44119583

CALCULATED PROPERTIES

• Acid pKa: 8.3091755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4762303
• LogD (pH = 7.4): 1.4266709
• Log P: 1.4769
• Molar Refractivity: 48.2785 cm^3
• Polarizability: 20.422455 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%