(2-formylfuran-3-yl)boronic acid

• ChemBase ID: 813651
• Molecular Formular: C5H5BO4
• Molecular Mass: 139.9018
• Monoisotopic Mass: 140.02808904
• SMILES: B(O)(O)c1c(occ1)C=O
• Canonical SMILES: O=Cc1occc1B(O)O
• InChI: InChI=1S/C5H5BO4/c7-3-5-4(6(8)9)1-2-10-5/h1-3,8-9H
• InChIKey: HNZKMQIERIQJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-formylfuran-3-yl)boronic acid
• IUPAC Traditional name: 2-formylfuran-3-ylboronic acid
• Synonyms: 2-FORMYLFURAN-3-BORONIC ACID

Database IDs

• CAS Number: 27339-37-3

CALCULATED PROPERTIES

• Acid pKa: 7.861001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26182294
• LogD (pH = 7.4): 0.13513966
• Log P: 0.2637
• Molar Refractivity: 29.5784 cm^3
• Polarizability: 12.415232 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%