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

• ChemBase ID: 264454
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1(cc2c(cc1)COC2)C(=O)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)COC2
• InChI: InChI=1S/C10H10O2/c1-7(11)8-2-3-9-5-12-6-10(9)4-8/h2-4H,5-6H2,1H3
• InChIKey: BWYLJWWBDQIWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17270773
• PubChem SID: 164320364
• PubChem CID: 15834337

CALCULATED PROPERTIES

• Acid pKa: 16.031593
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1578974
• LogD (pH = 7.4): 1.1578974
• Log P: 1.1578974
• Molar Refractivity: 46.5825 cm^3
• Polarizability: 17.69376 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 1.065

Product Information

• Purity: 95%