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

• ChemBase ID: 42537
• Molecular Formular: C17H11NO2
• Molecular Mass: 261.27474
• Monoisotopic Mass: 261.0789786
• SMILES: C1(=C(COC1=O)c1ccc(cc1)c1ccccc1)C#N
• Canonical SMILES: N#CC1=C(COC1=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C17H11NO2/c18-10-15-16(11-20-17(15)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,11H2
• InChIKey: TTZMUQGRABVCDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-(4-phenylphenyl)-2,5-dihydrofuran-3-carbonitrile
• IUPAC Traditional name: 2-oxo-4-(4-phenylphenyl)-5H-furan-3-carbonitrile
• Synonyms: 4-[1,1'-Biphenyl]-4-yl-2-oxo-2,5-dihydro-3-furancarbonitrile

Database IDs

• MDL Number: MFCD00139242
• PubChem SID: 162047300
• PubChem CID: 2764476

CALCULATED PROPERTIES

• Acid pKa: 14.000951
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.511598
• LogD (pH = 7.4): 3.511598
• Log P: 3.511598
• Molar Refractivity: 75.8142 cm^3
• Polarizability: 30.217083 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 247 °C; 244-247°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%