methyl 3-methyl-1-benzofuran-2-carboxylate

• ChemBase ID: 65992
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c1(oc2c(c1C)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1oc2c(c1C)cccc2
• InChI: InChI=1S/C11H10O3/c1-7-8-5-3-4-6-9(8)14-10(7)11(12)13-2/h3-6H,1-2H3
• InChIKey: HVUOTQOUAMXGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22367-82-4
• MDL Number: MFCD09270117
• PubChem SID: 162031731
• PubChem CID: 74953

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5692687
• LogD (pH = 7.4): 2.5692687
• Log P: 2.5692687
• Molar Refractivity: 51.8431 cm^3
• Polarizability: 20.89863 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%