1-(1-benzofuran-2-yl)-2-methylpropan-1-one

• ChemBase ID: 272952
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: c1(oc2c(c1)cccc2)C(=O)C(C)C
• Canonical SMILES: CC(C(=O)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C12H12O2/c1-8(2)12(13)11-7-9-5-3-4-6-10(9)14-11/h3-8H,1-2H3
• InChIKey: IGAIWEBMXRYARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-yl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(1-benzofuran-2-yl)-2-methylpropan-1-one
• Synonyms: 1-(1-benzofuran-2-yl)-2-methylpropan-1-one

Database IDs

• MDL Number: MFCD11203483
• PubChem SID: 164328862
• PubChem CID: 13148491

CALCULATED PROPERTIES

• Acid pKa: 15.351638
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.85354
• LogD (pH = 7.4): 2.85354
• Log P: 2.85354
• Molar Refractivity: 54.3808 cm^3
• Polarizability: 22.154966 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.979

Product Information

• Purity: 95%