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

• ChemBase ID: 259604
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c1(cc2c(OCC2)cc1)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C11H12O2/c1-2-10(12)8-3-4-11-9(7-8)5-6-13-11/h3-4,7H,2,5-6H2,1H3
• InChIKey: QYYIGDKFUBVDDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
• IUPAC Traditional name: 1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
• Synonyms: 1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one

Database IDs

• MDL Number: MFCD00508394
• PubChem SID: 164315514
• PubChem CID: 4067388

CALCULATED PROPERTIES

• Acid pKa: 16.872715
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1136465
• LogD (pH = 7.4): 2.1136465
• Log P: 2.1136465
• Molar Refractivity: 50.8605 cm^3
• Polarizability: 19.452463 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.465

Product Information

• Purity: 95%