methyl 4-(prop-2-en-1-yloxy)-1-benzofuran-6-carboxylate

• ChemBase ID: 72120
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c12c(cc(C(=O)OC)cc1OCC=C)occ2
• Canonical SMILES: C=CCOc1cc(cc2c1cco2)C(=O)OC
• InChI: InChI=1S/C13H12O4/c1-3-5-16-11-7-9(13(14)15-2)8-12-10(11)4-6-17-12/h3-4,6-8H,1,5H2,2H3
• InChIKey: RDCNCRNVBIISCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(prop-2-en-1-yloxy)-1-benzofuran-6-carboxylate
• IUPAC Traditional name: methyl 4-(prop-2-en-1-yloxy)-1-benzofuran-6-carboxylate
• Synonyms: Methyl 4-(allyloxy)-1-benzofuran-6-carboxylate

Database IDs

• PubChem SID: 162104210
• PubChem CID: 71300005

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7094247
• LogD (pH = 7.4): 2.7094247
• Log P: 2.7094247
• Molar Refractivity: 62.5503 cm^3
• Polarizability: 25.087143 Å^3
• Polar Surface Area: 48.67 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT