1-(1-benzofuran-6-yl)propan-2-one

• ChemBase ID: 161260
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: c1(ccc2c(c1)occ2)CC(=O)C
• Canonical SMILES: CC(=O)Cc1ccc2c(c1)occ2
• InChI: InChI=1S/C11H10O2/c1-8(12)6-9-2-3-10-4-5-13-11(10)7-9/h2-5,7H,6H2,1H3
• InChIKey: YNSIZPUOBNXWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-6-yl)propan-2-one
• IUPAC Traditional name: 1-(1-benzofuran-6-yl)propan-2-one
• Synonyms: 1-(6-Benzofuranyl)-2-propanone

Database IDs

• CAS Number: 286836-34-8
• PubChem SID: 162255395
• PubChem CID: 22144831

CALCULATED PROPERTIES

• Polarizability: 20.315723 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.878544
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0997431
• LogD (pH = 7.4): 2.0997431
• Log P: 2.0997431
• Molar Refractivity: 49.7578 cm^3

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B203660

Used in the preparation of aminoalkylbenzofurans as 5-HT2C agonists.