2-cyclopropyl-5-methoxy-1-benzofuran-3-carbaldehyde

• ChemBase ID: 41977
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: c1(c(c2c(o1)ccc(c2)OC)C=O)C1CC1
• Canonical SMILES: O=Cc1c(oc2c1cc(OC)cc2)C1CC1
• InChI: InChI=1S/C13H12O3/c1-15-9-4-5-12-10(6-9)11(7-14)13(16-12)8-2-3-8/h4-8H,2-3H2,1H3
• InChIKey: KDVJKDBTKAPRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-methoxy-1-benzofuran-3-carbaldehyde
• IUPAC Traditional name: 2-cyclopropyl-5-methoxy-1-benzofuran-3-carbaldehyde
• Synonyms: 2-Cyclopropyl-5-methoxy-1-benzofuran-3-carbaldehyde

Database IDs

• MDL Number: MFCD11553025
• PubChem SID: 162046740
• PubChem CID: 36995432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.310531
• LogD (pH = 7.4): 2.310531
• Log P: 2.310531
• Molar Refractivity: 60.2894 cm^3
• Polarizability: 23.837597 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77 °C; 75-77°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%