ethyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

• ChemBase ID: 231250
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: c1(c(c2c(o1)ccc(c2)OC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C13H14O4/c1-4-16-13(14)12-8(2)10-7-9(15-3)5-6-11(10)17-12/h5-7H,4H2,1-3H3
• InChIKey: DAETWRKPSJXAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
• Synonyms: 5-Methoxy-3-methyl-benzofuran-2-carboxylic acid ethyl ester

Database IDs

• CAS Number: 3710-50-7
• MDL Number: MFCD00468407
• PubChem SID: 164287160
• PubChem CID: 2307798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7684054
• LogD (pH = 7.4): 2.7684054
• Log P: 2.7684054
• Molar Refractivity: 63.0549 cm^3
• Polarizability: 25.257751 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 3.809

Product Information

• Purity: 95%