(4-methylfuran-2-yl)boronic acid

• ChemBase ID: 816258
• Molecular Formular: C5H7BO3
• Molecular Mass: 125.91828
• Monoisotopic Mass: 126.04882448
• SMILES: B(O)(O)c1occ(c1)C
• Canonical SMILES: OB(c1occ(c1)C)O
• InChI: InChI=1S/C5H7BO3/c1-4-2-5(6(7)8)9-3-4/h2-3,7-8H,1H3
• InChIKey: ZVCQZLAIBXKVFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylfuran-2-yl)boronic acid
• IUPAC Traditional name: 4-methylfuran-2-ylboronic acid
• Synonyms: 4-METHYLFURAN-2-BORONIC ACID

Database IDs

• CAS Number: 215951-88-5

CALCULATED PROPERTIES

• Acid pKa: 7.63361
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.230736
• LogD (pH = 7.4): 1.0347073
• Log P: 1.2339
• Molar Refractivity: 27.4114 cm^3
• Polarizability: 12.205124 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%