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

• ChemBase ID: 7808
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c12c(oc(c1)C(=O)OCC)ccc(c2)OC
• Canonical SMILES: CCOC(=O)c1cc2c(o1)ccc(c2)OC
• InChI: InChI=1S/C12H12O4/c1-3-15-12(13)11-7-8-6-9(14-2)4-5-10(8)16-11/h4-7H,3H2,1-2H3
• InChIKey: IJCODAOXFYTGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methoxy-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-methoxy-1-benzofuran-2-carboxylate
• Synonyms: 5-Methoxybenzofuran-2-carboxylic acid, ethyl ester

Database IDs

• CAS Number: 50551-56-9
• MDL Number: MFCD00079772
• PubChem SID: 160971115
• PubChem CID: 521283

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: 23.494791 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61°C

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%