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

• ChemBase ID: 292175
• Molecular Formular: C9H13BO4
• Molecular Mass: 196.00812
• Monoisotopic Mass: 196.0906893
• SMILES: COCCOc1ccccc1B(O)O
• Canonical SMILES: COCCOc1ccccc1B(O)O
• InChI: InChI=1S/C9H13BO4/c1-13-6-7-14-9-5-3-2-4-8(9)10(11)12/h2-5,11-12H,6-7H2,1H3
• InChIKey: FVUUWXVSSBFFPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1122568-09-5
• MDL Number: MFCD11183165
• PubChem SID: 180677706
• PubChem CID: 18683611

CALCULATED PROPERTIES

• Acid pKa: 8.4178705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2217785
• LogD (pH = 7.4): 1.1827053
• Log P: 1.2223
• Molar Refractivity: 48.1102 cm^3
• Polarizability: 20.439 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%