1-(1-benzofuran-3-yl)ethan-1-one

• ChemBase ID: 22214
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: c1ccc2c(c1)c(co2)C(=O)C
• Canonical SMILES: CC(=O)c1coc2c1cccc2
• InChI: InChI=1S/C10H8O2/c1-7(11)9-6-12-10-5-3-2-4-8(9)10/h2-6H,1H3
• InChIKey: CHGABJRZTFUHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-benzofuran-3-yl)ethanone
• Synonyms: 1-(1-benzofuran-3-yl)ethan-1-one; 3-Acetylbenzo[b]furan

Database IDs

• CAS Number: 66611-15-2
• MDL Number: MFCD06227442
• PubChem SID: 160985521
• PubChem CID: 11286612

CALCULATED PROPERTIES

• Acid pKa: 15.006432
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6900167
• LogD (pH = 7.4): 1.6900167
• Log P: 1.6900167
• Molar Refractivity: 45.3019 cm^3
• Polarizability: 18.460554 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.141

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%