1-(7-ethyl-1-benzofuran-2-yl)ethan-1-one

• ChemBase ID: 159261
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: c1cc(c2c(c1)cc(o2)C(=O)C)CC
• Canonical SMILES: CCc1cccc2c1oc(c2)C(=O)C
• InChI: InChI=1S/C12H12O2/c1-3-9-5-4-6-10-7-11(8(2)13)14-12(9)10/h4-7H,3H2,1-2H3
• InChIKey: JTUMBVQDEFOAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-ethyl-1-benzofuran-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(7-ethyl-1-benzofuran-2-yl)ethanone
• Synonyms: 1-(7-Ethyl-2-benzofuranyl)ethanone; 7-Ethyl-2-benzofuranyl Methyl Ketone; 2-Acetyl-7-ethylbenzofuran

Database IDs

• CAS Number: 59664-03-8
• PubChem SID: 162253396
• PubChem CID: 12448457

CALCULATED PROPERTIES

• Acid pKa: 14.364488
• 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: 22.074938 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Dichloromethane, Ethyl Acetate, Methanol

DETAILS

Toronto Research Chemicals - A173820

Intermediate in the production of Bufuralol Hydrochloride