[4-(2-methoxyethoxy)phenyl]boronic acid

• ChemBase ID: 72155
• Molecular Formular: C9H13BO4
• Molecular Mass: 196.00812
• Monoisotopic Mass: 196.0906893
• SMILES: B(c1ccc(cc1)OCCOC)(O)O
• Canonical SMILES: COCCOc1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H13BO4/c1-13-6-7-14-9-4-2-8(3-5-9)10(11)12/h2-5,11-12H,6-7H2,1H3
• InChIKey: ODKMFCPXFMQWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methoxyethoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-methoxyethoxy)phenylboronic acid
• Synonyms: [4-(2-Methoxyethoxy)phenyl]boronic acid; (4-(2-Methoxyethoxy)phenyl)boronic acid

Database IDs

• CAS Number: 265664-52-6
• MDL Number: MFCD03452784
• PubChem SID: 162037303
• PubChem CID: 23508303

CALCULATED PROPERTIES

• Acid pKa: 8.87736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2221189
• LogD (pH = 7.4): 1.2081438
• Log P: 1.2223
• Molar Refractivity: 48.1102 cm^3
• Polarizability: 20.436783 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.404

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 95+%