1-[5-(hydroxymethyl)-1-benzofuran-2-yl]ethan-1-one

• ChemBase ID: 298135
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: CC(=O)c1cc2cc(ccc2o1)CO
• Canonical SMILES: OCc1ccc2c(c1)cc(o2)C(=O)C
• InChI: InChI=1S/C11H10O3/c1-7(13)11-5-9-4-8(6-12)2-3-10(9)14-11/h2-5,12H,6H2,1H3
• InChIKey: PWKOAVVRTWJUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(hydroxymethyl)-1-benzofuran-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(hydroxymethyl)-1-benzofuran-2-yl]ethanone
• Synonyms: 1-(5-Methoxy-2-benzo[b]furanyl)ethanone; 2-Acetyl-5-methoxybenzo[b]furan; 2-乙酰基-5-甲氧基苯并[b]呋喃

Database IDs

• MDL Number: MFCD01716424
• PubChem SID: 180683666
• PubChem CID: 73995352

CALCULATED PROPERTIES

• Acid pKa: 14.151827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8426681
• LogD (pH = 7.4): 0.842668
• Log P: 0.8426681
• Molar Refractivity: 51.9953 cm^3
• Polarizability: 20.901827 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97+%