1-(5-ethyl-1-benzofuran-2-yl)ethan-1-one

• ChemBase ID: 113031
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: c1(oc2c(c1)cc(cc2)CC)C(=O)C
• Canonical SMILES: CCc1ccc2c(c1)cc(o2)C(=O)C
• InChI: InChI=1S/C12H12O2/c1-3-9-4-5-11-10(6-9)7-12(14-11)8(2)13/h4-7H,3H2,1-2H3
• InChIKey: ZTQLIWJTNUYYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 106989-39-3
• PubChem SID: 162098001
• PubChem CID: 28910072

CALCULATED PROPERTIES

• Acid pKa: 14.259728
• 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: 22.073132 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Product Information

• Purity: >97%