1-(3-ethyl-1-benzofuran-2-yl)ethan-1-one

• ChemBase ID: 235127
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: c1(oc2c(c1CC)cccc2)C(=O)C
• Canonical SMILES: CCc1c(oc2c1cccc2)C(=O)C
• InChI: InChI=1S/C12H12O2/c1-3-9-10-6-4-5-7-11(10)14-12(9)8(2)13/h4-7H,3H2,1-2H3
• InChIKey: UZSCWWHVZCNFKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357449
• PubChem SID: 164291037
• PubChem CID: 3860328

CALCULATED PROPERTIES

• Acid pKa: 14.500268
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.568008
• LogD (pH = 7.4): 2.568008
• Log P: 2.568008
• Molar Refractivity: 54.8216 cm^3
• Polarizability: 22.074188 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 3.169

Product Information

• Purity: 95%