(4-formylfuran-2-yl)boronic acid

• ChemBase ID: 84823
• Molecular Formular: C5H5BO4
• Molecular Mass: 139.9018
• Monoisotopic Mass: 140.02808904
• SMILES: o1cc(C=O)cc1B(O)O
• Canonical SMILES: O=Cc1coc(c1)B(O)O
• InChI: InChI=1S/C5H5BO4/c7-2-4-1-5(6(8)9)10-3-4/h1-3,8-9H
• InChIKey: WHHDYDVWDKATTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-formylfuran-2-yl)boronic acid
• IUPAC Traditional name: 4-formylfuran-2-ylboronic acid
• Synonyms: 5-Boronofuran-3-carboxaldehyde; 4-Formylfuran-2-boronic acid; (4-Formylfuran-2-yl)boronic acid

Database IDs

• CAS Number: 62306-78-9
• MDL Number: MFCD02179485
• PubChem SID: 162071939
• PubChem CID: 2736495

CALCULATED PROPERTIES

• Acid pKa: 7.511536
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.438014
• LogD (pH = 7.4): 0.19383429
• Log P: 0.4422
• Molar Refractivity: 28.9542 cm^3
• Polarizability: 12.412701 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon/Store under -20°C

Product Information

• Purity: 95+%; 98%