1-(7-ethoxy-1-benzofuran-2-yl)ethan-1-one

• ChemBase ID: 234657
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: o1c(cc2c1c(OCC)ccc2)C(=O)C
• Canonical SMILES: CCOc1cccc2c1oc(c2)C(=O)C
• InChI: InChI=1S/C12H12O3/c1-3-14-10-6-4-5-9-7-11(8(2)13)15-12(9)10/h4-7H,3H2,1-2H3
• InChIKey: VMJVQNUDBMVFAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-ethoxy-1-benzofuran-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(7-ethoxy-1-benzofuran-2-yl)ethanone
• Synonyms: 1-(7-ethoxy-1-benzofuran-2-yl)ethanone

Database IDs

• CAS Number: 58583-72-5
• MDL Number: MFCD06357368
• PubChem SID: 164290567
• PubChem CID: 3868801

CALCULATED PROPERTIES

• Acid pKa: 14.410644
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8091545
• LogD (pH = 7.4): 1.8091545
• Log P: 1.8091545
• Molar Refractivity: 56.3912 cm^3
• Polarizability: 22.813398 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.815

Product Information

• Purity: 95%