1-(3-methyl-1-benzofuran-2-yl)ethan-1-one

• ChemBase ID: 234261
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: c1(oc2c(c1C)cccc2)C(=O)C
• Canonical SMILES: CC(=O)c1oc2c(c1C)cccc2
• InChI: InChI=1S/C11H10O2/c1-7-9-5-3-4-6-10(9)13-11(7)8(2)12/h3-6H,1-2H3
• InChIKey: MTNZPWYMBRSDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23911-56-0
• MDL Number: MFCD06357331
• PubChem SID: 164290171
• PubChem CID: 2507689

CALCULATED PROPERTIES

• Acid pKa: 14.53142
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1234393
• LogD (pH = 7.4): 2.1234393
• Log P: 2.1234393
• Molar Refractivity: 50.2206 cm^3
• Polarizability: 20.228622 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.64

Product Information

• Purity: 95%