methyl 1-benzofuran-2-carboxylate

• ChemBase ID: 112895
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: c1(oc2c(c1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C10H8O3/c1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h2-6H,1H3
• InChIKey: GIJIKNIHYNIDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1646-27-1
• PubChem SID: 162097766
• PubChem CID: 291153

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0558474
• LogD (pH = 7.4): 2.0558474
• Log P: 2.0558474
• Molar Refractivity: 46.8019 cm^3
• Polarizability: 19.13403 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55 °C

Product Information

• Purity: >95%