(2-acetylfuran-3-yl)boronic acid

• ChemBase ID: 810323
• Molecular Formular: C6H7BO4
• Molecular Mass: 153.92838
• Monoisotopic Mass: 154.0437391
• SMILES: B(O)(O)c1c(occ1)C(=O)C
• Canonical SMILES: OB(c1ccoc1C(=O)C)O
• InChI: InChI=1S/C6H7BO4/c1-4(8)6-5(7(9)10)2-3-11-6/h2-3,9-10H,1H3
• InChIKey: MRVDHJBXDYRKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 49777-66-4

CALCULATED PROPERTIES

• Acid pKa: 7.84451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10524955
• LogD (pH = 7.4): -0.2361546
• Log P: -0.1033
• Molar Refractivity: 33.3972 cm^3
• Polarizability: 14.231037 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%