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

• ChemBase ID: 121403
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: c1(oc(cc1)C=O)c1ccc(C(=O)C)cc1
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C13H10O3/c1-9(15)10-2-4-11(5-3-10)13-7-6-12(8-14)16-13/h2-8H,1H3
• InChIKey: BVPMCORRAXYAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-acetylphenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4-acetylphenyl)furan-2-carbaldehyde
• Synonyms: 5-(4-acetylphenyl)furan-2-carbaldehyde; 5-(4-Acetyl-phenyl)-furan-2-carbaldehyde

Database IDs

• CAS Number: 57268-39-0
• MDL Number: MFCD00439246
• PubChem SID: 162215756
• PubChem CID: 2063418

CALCULATED PROPERTIES

• Log P: 1.8708688
• Molar Refractivity: 60.4494 cm^3
• Polarizability: 23.783642 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.922487
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8708688
• LogD (pH = 7.4): 1.8708688

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.284

Product Information

• Purity: 95%