6-methoxy-3-methyl-1-benzofuran-2-carbaldehyde

• ChemBase ID: 62441
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c1(c(c2c(o1)cc(cc2)OC)C)C=O
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C=O
• InChI: InChI=1S/C11H10O3/c1-7-9-4-3-8(13-2)5-10(9)14-11(7)6-12/h3-6H,1-2H3
• InChIKey: OFYPXGKPVZYIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-methyl-1-benzofuran-2-carbaldehyde
• IUPAC Traditional name: 6-methoxy-3-methyl-1-benzofuran-2-carbaldehyde
• Synonyms: 6-Methoxy-3-methyl-benzofuran-2-carbaldehyde

Database IDs

• MDL Number: MFCD09039305
• PubChem SID: 162028180
• PubChem CID: 605428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1206229
• LogD (pH = 7.4): 2.1206229
• Log P: 2.1206229
• Molar Refractivity: 52.865 cm^3
• Polarizability: 20.885046 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