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

• ChemBase ID: 112907
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c1(c(c2c(o1)ccc(c2)OC)C)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c(o2)C(=O)OC
• InChI: InChI=1S/C12H12O4/c1-7-9-6-8(14-2)4-5-10(9)16-11(7)12(13)15-3/h4-6H,1-3H3
• InChIKey: PGZMJOOOCVNYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
• IUPAC Traditional name: methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
• Synonyms: methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

Database IDs

• CAS Number: 22367-82-4
• MDL Number: MFCD11844829
• PubChem SID: 162097660
• PubChem CID: 13157010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4115975
• LogD (pH = 7.4): 2.4115975
• Log P: 2.4115975
• Molar Refractivity: 58.3063 cm^3
• Polarizability: 23.418003 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C

Product Information

• Purity: >95%