ethyl 7-methoxy-1-benzofuran-2-carboxylate

• ChemBase ID: 7809
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c12c(oc(c1)C(=O)OCC)c(ccc2)OC
• Canonical SMILES: CCOC(=O)c1cc2c(o1)c(OC)ccc2
• InChI: InChI=1S/C12H12O4/c1-3-15-12(13)10-7-8-5-4-6-9(14-2)11(8)16-10/h4-7H,3H2,1-2H3
• InChIKey: SXCMZYVXJUJIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-methoxy-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 7-methoxy-1-benzofuran-2-carboxylate
• Synonyms: 7-Methoxybenzofuran-2-carboxylic acid ethyl ester; 7-Methoxybenzo[b]furan-2-carboxylic acid ethyl ester; Ethyl 7-methoxybenzo[b]furan-2-carboxylate; 7-甲氧基苯并呋喃-2-甲酸乙酯

Database IDs

• CAS Number: 50551-58-1
• MDL Number: MFCD00060510
• PubChem SID: 160971116
• PubChem CID: 521284

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: 23.501087 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-86°C; 87-89°C

Safety Information

• TSCA Listed: false; 否

Product Information

• Purity: 97%; 98%