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

• ChemBase ID: 42020
• Molecular Formular: C11H6ClNO2
• Molecular Mass: 219.62384
• Monoisotopic Mass: 219.00870612
• SMILES: C1(=C(COC1=O)c1ccc(cc1)Cl)C#N
• Canonical SMILES: N#CC1=C(COC1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H6ClNO2/c12-8-3-1-7(2-4-8)10-6-15-11(14)9(10)5-13/h1-4H,6H2
• InChIKey: IJCBFQOOIOPFQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2-oxo-2,5-dihydrofuran-3-carbonitrile
• IUPAC Traditional name: 4-(4-chlorophenyl)-2-oxo-5H-furan-3-carbonitrile
• Synonyms: 4-(4-Chlorophenyl)-2-oxo-2,5-dihydro-3-furancarbonitrile

Database IDs

• MDL Number: MFCD00099688
• PubChem SID: 162046783
• PubChem CID: 2821544

CALCULATED PROPERTIES

• Acid pKa: 13.98398
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4684174
• LogD (pH = 7.4): 2.4684174
• Log P: 2.4684174
• Molar Refractivity: 55.4828 cm^3
• Polarizability: 21.144838 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232 °C; 230-232°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%