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

• ChemBase ID: 810326
• Molecular Formular: C8H7BO4
• Molecular Mass: 177.94978
• Monoisotopic Mass: 178.0437391
• SMILES: B(O)(O)c1oc(cc1)c1occc1
• Canonical SMILES: OB(c1ccc(o1)c1ccco1)O
• InChI: InChI=1S/C8H7BO4/c10-9(11)8-4-3-7(13-8)6-2-1-5-12-6/h1-5,10-11H
• InChIKey: WWMMNBBWDBVWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 179942-54-2

CALCULATED PROPERTIES

• Acid pKa: 7.5559425
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1599191
• LogD (pH = 7.4): 0.9341392
• Log P: 1.1637
• Molar Refractivity: 39.7748 cm^3
• Polarizability: 18.240828 Å^3
• Polar Surface Area: 66.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%