5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carbaldehyde

• ChemBase ID: 242598
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c12c(cc(c(c2)C=O)OC)CC(O1)C
• Canonical SMILES: COc1cc2CC(Oc2cc1C=O)C
• InChI: InChI=1S/C11H12O3/c1-7-3-8-4-10(13-2)9(6-12)5-11(8)14-7/h4-7H,3H2,1-2H3
• InChIKey: WGJIDYXHUPHEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carbaldehyde
• IUPAC Traditional name: 5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carbaldehyde
• Synonyms: 5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carbaldehyde

Database IDs

• CAS Number: 85258-19-1
• MDL Number: MFCD00593929
• PubChem SID: 164298508
• PubChem CID: 2839332

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8268691
• LogD (pH = 7.4): 1.8268691
• Log P: 1.8268691
• Molar Refractivity: 53.2968 cm^3
• Polarizability: 20.141907 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.454

Product Information

• Purity: 95%