5-(4-ethylphenyl)furan-2-carbaldehyde

• ChemBase ID: 285221
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: c1(oc(cc1)C=O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1ccc(o1)C=O
• InChI: InChI=1S/C13H12O2/c1-2-10-3-5-11(6-4-10)13-8-7-12(9-14)15-13/h3-9H,2H2,1H3
• InChIKey: ZQSJYWFJKGXZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethylphenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4-ethylphenyl)furan-2-carbaldehyde
• Synonyms: 5-(4-ethylphenyl)furan-2-carbaldehyde

Database IDs

• MDL Number: MFCD07380716
• PubChem SID: 180670752
• PubChem CID: 43155810

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2712114
• LogD (pH = 7.4): 3.2712114
• Log P: 3.2712114
• Molar Refractivity: 59.6888 cm^3
• Polarizability: 23.681437 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 3.797

Product Information

• Purity: 95%