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

• ChemBase ID: 266627
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c1(C(=O)C(C)C)cc2c(OCC2)cc1
• Canonical SMILES: CC(C(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C12H14O2/c1-8(2)12(13)10-3-4-11-9(7-10)5-6-14-11/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: OTXKCJBBWKDATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11205116
• PubChem SID: 164322537
• PubChem CID: 20510014

CALCULATED PROPERTIES

• Acid pKa: 17.397558
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6566327
• LogD (pH = 7.4): 2.6566327
• Log P: 2.6566327
• Molar Refractivity: 55.435 cm^3
• Polarizability: 21.294504 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.774

Product Information

• Purity: 95%