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

• ChemBase ID: 270605
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1(c(c2c(o1)ccc(c2)OC)C)C(=O)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c(o2)C(=O)C
• InChI: InChI=1S/C12H12O3/c1-7-10-6-9(14-3)4-5-11(10)15-12(7)8(2)13/h4-6H,1-3H3
• InChIKey: HZHJVKJXTREWKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07778572
• PubChem SID: 164326515
• PubChem CID: 33785386

CALCULATED PROPERTIES

• Acid pKa: 14.553324
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.965768
• LogD (pH = 7.4): 1.965768
• Log P: 1.965768
• Molar Refractivity: 56.6838 cm^3
• Polarizability: 22.728424 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.785

Product Information

• Purity: 95%