1-(5,6-dimethyl-1-benzofuran-2-yl)ethan-1-one

• ChemBase ID: 234885
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: c1(oc2c(c1)cc(c(c2)C)C)C(=O)C
• Canonical SMILES: CC(=O)c1oc2c(c1)cc(c(c2)C)C
• InChI: InChI=1S/C12H12O2/c1-7-4-10-6-11(9(3)13)14-12(10)5-8(7)2/h4-6H,1-3H3
• InChIKey: IGXOMTVOOXTCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,6-dimethyl-1-benzofuran-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5,6-dimethyl-1-benzofuran-2-yl)ethanone
• Synonyms: 1-(5,6-dimethyl-1-benzofuran-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD13816587
• PubChem SID: 164290795
• PubChem CID: 43840551

CALCULATED PROPERTIES

• Acid pKa: 14.285348
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6368606
• LogD (pH = 7.4): 2.6368606
• Log P: 2.6368606
• Molar Refractivity: 55.2618 cm^3
• Polarizability: 21.992064 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.089

Product Information

• Purity: 95%