(4-chlorofuran-2-yl)boronic acid

• ChemBase ID: 800522
• Molecular Formular: C4H4BClO3
• Molecular Mass: 146.33676
• Monoisotopic Mass: 145.99420207
• SMILES: B(O)(O)c1occ(c1)Cl
• Canonical SMILES: OB(c1occ(c1)Cl)O
• InChI: InChI=1S/C4H4BClO3/c6-3-1-4(5(7)8)9-2-3/h1-2,7-8H
• InChIKey: VYDZPNHHEYHOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorofuran-2-yl)boronic acid
• IUPAC Traditional name: 4-chlorofuran-2-ylboronic acid
• Synonyms: 4-CHLORO-2-FURANBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.5136566
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2805343
• LogD (pH = 7.4): 1.0372572
• Log P: 1.2847
• Molar Refractivity: 27.175 cm^3
• Polarizability: 12.437682 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%