4-(4-fluorophenyl)-2-oxo-2,5-dihydrofuran-3-carbonitrile

• ChemBase ID: 42540
• Molecular Formular: C11H6FNO2
• Molecular Mass: 203.1692432
• Monoisotopic Mass: 203.03825666
• SMILES: C1(=C(COC1=O)c1ccc(cc1)F)C#N
• Canonical SMILES: N#CC1=C(COC1=O)c1ccc(cc1)F
• InChI: InChI=1S/C11H6FNO2/c12-8-3-1-7(2-4-8)10-6-15-11(14)9(10)5-13/h1-4H,6H2
• InChIKey: CWMVLLRNKOTQCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-2-oxo-2,5-dihydrofuran-3-carbonitrile
• IUPAC Traditional name: 4-(4-fluorophenyl)-2-oxo-5H-furan-3-carbonitrile
• Synonyms: 4-(4-Fluorophenyl)-2-oxo-2,5-dihydro-3-furancarbonitrile; 4-(4-Fluorophenyl)-2-oxo-2,5-dihydrofuran-3-carbonitrile 97%

Database IDs

• MDL Number: MFCD00139244
• PubChem SID: 162047303
• PubChem CID: 2774730

CALCULATED PROPERTIES

• Acid pKa: 14.034405
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0070748
• LogD (pH = 7.4): 2.0070746
• Log P: 2.0070748
• Molar Refractivity: 50.8944 cm^3
• Polarizability: 18.965431 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212 °C; 210-212°C

Safety Information

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

Product Information

• Purity: >95%