5-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]furan-2-carbaldehyde

• ChemBase ID: 42371
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: o1c(/C=C/C(=O)c2ccccc2)ccc1C=O
• Canonical SMILES: O=Cc1ccc(o1)/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C14H10O3/c15-10-13-7-6-12(17-13)8-9-14(16)11-4-2-1-3-5-11/h1-10H/b9-8+
• InChIKey: WUJBMWMNRLSJID-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]furan-2-carbaldehyde; 5-(3-oxo-3-phenylprop-1-en-1-yl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]furan-2-carbaldehyde; 5-(3-oxo-3-phenylprop-1-en-1-yl)furan-2-carbaldehyde
• Synonyms: 5-(3-Oxo-3-phenyl-1-propenyl)-2-furaldehyde; 5-(3-Oxo-3-phenylprop-1-en-1-yl)furan-2-carboxaldehyde; 5-(3-Oxo-3-phenylprop-1-en-1-yl)-2-furaldehyde

Database IDs

• CAS Number: 6575-75-3
• MDL Number: MFCD01315261
• PubChem SID: 162047134
• PubChem CID: 5706856

CALCULATED PROPERTIES

• Acid pKa: 14.74528
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5830755
• LogD (pH = 7.4): 2.5830755
• Log P: 2.5830755
• Molar Refractivity: 65.7294 cm^3
• Polarizability: 24.097279 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%