[5-(hydroxymethyl)furan-2-yl]boronic acid

• ChemBase ID: 813296
• Molecular Formular: C5H7BO4
• Molecular Mass: 141.91768
• Monoisotopic Mass: 142.0437391
• SMILES: B(O)(O)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)B(O)O
• InChI: InChI=1S/C5H7BO4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7-9H,3H2
• InChIKey: DGQIZKAAYUGHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(hydroxymethyl)furan-2-yl]boronic acid
• IUPAC Traditional name: 5-(hydroxymethyl)furan-2-ylboronic acid
• Synonyms: 5-(HYDROXYMETHYL)FURAN-2-BORONIC ACID

Database IDs

• CAS Number: 1256355-56-2

CALCULATED PROPERTIES

• Acid pKa: 7.5755606
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.30801457
• LogD (pH = 7.4): -0.52592915
• Log P: -0.3044
• Molar Refractivity: 29.0636 cm^3
• Polarizability: 12.955227 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%