methyl 7-ethoxy-1-benzofuran-2-carboxylate

• ChemBase ID: 113029
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c1(oc2c(c1)cccc2OCC)C(=O)OC
• Canonical SMILES: CCOc1cccc2c1oc(c2)C(=O)OC
• InChI: InChI=1S/C12H12O4/c1-3-15-9-6-4-5-8-7-10(12(13)14-2)16-11(8)9/h4-7H,3H2,1-2H3
• InChIKey: NFSLBOPJUNQAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-ethoxy-1-benzofuran-2-carboxylate
• IUPAC Traditional name: methyl 7-ethoxy-1-benzofuran-2-carboxylate
• Synonyms: methyl 7-ethoxy-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 162106824
• PubChem CID: 71300233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.254984
• LogD (pH = 7.4): 2.254984
• Log P: 2.254984
• Molar Refractivity: 58.0137 cm^3
• Polarizability: 23.500988 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101 °C

Product Information

• Purity: >97%