{4-[(furan-2-ylmethoxy)methyl]phenyl}boronic acid

• ChemBase ID: 291601
• Molecular Formular: C12H13BO4
• Molecular Mass: 232.04022
• Monoisotopic Mass: 232.0906893
• SMILES: OB(c1ccc(COCc2ccco2)cc1)O
• Canonical SMILES: OB(c1ccc(cc1)COCc1ccco1)O
• InChI: InChI=1S/C12H13BO4/c14-13(15)11-5-3-10(4-6-11)8-16-9-12-2-1-7-17-12/h1-7,14-15H,8-9H2
• InChIKey: CAFRQKZXINEFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(furan-2-ylmethoxy)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(furan-2-ylmethoxy)methyl]phenylboronic acid
• Synonyms: (4-((Furan-2-ylmethoxy)methyl)phenyl)boronic acid

Database IDs

• CAS Number: 1256358-66-3
• MDL Number: MFCD16198493
• PubChem SID: 180677132
• PubChem CID: 53211402

CALCULATED PROPERTIES

• Acid pKa: 8.746526
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1075552
• LogD (pH = 7.4): 2.0887747
• Log P: 2.1078
• Molar Refractivity: 59.1741 cm^3
• Polarizability: 24.362106 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%