methyl 2-methyl-1-benzofuran-5-carboxylate

• ChemBase ID: 34472
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c12ccc(cc1cc(o2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C11H10O3/c1-7-5-9-6-8(11(12)13-2)3-4-10(9)14-7/h3-6H,1-2H3
• InChIKey: JRCRSXNCAUQMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027079
• PubChem SID: 160997779
• PubChem CID: 22387841

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3354075
• LogD (pH = 7.4): 2.3354075
• Log P: 2.3354075
• Molar Refractivity: 52.0741 cm^3
• Polarizability: 20.886658 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