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

• ChemBase ID: 73509
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: O1C(Cc2c1ccc(c2)C(=O)C)C
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)C(=O)C
• InChI: InChI=1S/C11H12O2/c1-7-5-10-6-9(8(2)12)3-4-11(10)13-7/h3-4,6-7H,5H2,1-2H3
• InChIKey: MORJCRDAGOARLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
• Synonyms: 1-(2,3-Dihydro-2-methyl-1-benzofuran-5-yl)ethan-1-one; 5-Acetyl-2,3-dihydro-2-methylbenzo[b]furan 95+%; 1-(2-methyl-2,3-dihydrobenzofuran-5-yl)ethanone

Database IDs

• MDL Number: MFCD00168679
• PubChem SID: 162038428
• PubChem CID: 42799

CALCULATED PROPERTIES

• Acid pKa: 16.28139
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8296856
• LogD (pH = 7.4): 1.8296856
• Log P: 1.8296856
• Molar Refractivity: 50.6524 cm^3
• Polarizability: 19.452318 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126°C/3mm

Safety Information

• Storage Warning: Irritant

Product Information

• Classification: Derivatives & analogs of Natural Compounds