ethyl 2-(1-benzofuran-3-yl)acetate

• ChemBase ID: 87997
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: o1c2c(cccc2)c(c1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1coc2c1cccc2
• InChI: InChI=1S/C12H12O3/c1-2-14-12(13)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8H,2,7H2,1H3
• InChIKey: LSGDCGDXQLDKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-benzofuran-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-benzofuran-3-yl)acetate
• Synonyms: ethyl 1-benzofuran-3-ylacetate; Ethyl 2-(benzofuran-3-yl)acetate; Ethyl 1-benzofuran-3-ylacetate 97%

Database IDs

• CAS Number: 82156-58-9
• MDL Number: MFCD08060514
• PubChem SID: 162075037
• PubChem CID: 7537531

CALCULATED PROPERTIES

• Acid pKa: 19.858633
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2728195
• LogD (pH = 7.4): 2.2728195
• Log P: 2.2728195
• Molar Refractivity: 55.7244 cm^3
• Polarizability: 22.831825 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%