1-(5-hydroxy-2-methyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase ID: 54793
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c1(c(oc2c1cc(cc2)O)C)C(=O)C
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)C)c(o2)C
• InChI: InChI=1S/C11H10O3/c1-6(12)11-7(2)14-10-4-3-8(13)5-9(10)11/h3-5,13H,1-2H3
• InChIKey: SPVYQEMDTUNTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-hydroxy-2-methyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-hydroxy-2-methyl-1-benzofuran-3-yl)ethanone
• Synonyms: 1-(5-Hydroxy-2-methyl-1-benzofuran-3-yl)ethanone

Database IDs

• CAS Number: 28241-99-8
• MDL Number: MFCD00464117
• PubChem SID: 162059556
• PubChem CID: 777693

CALCULATED PROPERTIES

• Acid pKa: 9.002639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5858772
• LogD (pH = 7.4): 1.575372
• Log P: 1.5860127
• Molar Refractivity: 52.4325 cm^3
• Polarizability: 20.810753 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds