2-oxo-4-phenyl-2,5-dihydrofuran-3-carbonitrile

• ChemBase ID: 40615
• Molecular Formular: C11H7NO2
• Molecular Mass: 185.17878
• Monoisotopic Mass: 185.04767847
• SMILES: C1(=C(COC1=O)c1ccccc1)C#N
• Canonical SMILES: N#CC1=C(COC1=O)c1ccccc1
• InChI: InChI=1S/C11H7NO2/c12-6-9-10(7-14-11(9)13)8-4-2-1-3-5-8/h1-5H,7H2
• InChIKey: UVLDKEIZBJSYND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-phenyl-2,5-dihydrofuran-3-carbonitrile
• IUPAC Traditional name: 2-oxo-4-phenyl-5H-furan-3-carbonitrile
• Synonyms: 2-Oxo-4-phenyl-2,5-dihydro-3-furancarbonitrile

Database IDs

• CAS Number: 7692-89-9
• MDL Number: MFCD00100132
• PubChem SID: 162045378
• PubChem CID: 2825069

CALCULATED PROPERTIES

• Acid pKa: 14.009402
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8643727
• LogD (pH = 7.4): 1.8643727
• Log P: 1.8643727
• Molar Refractivity: 50.678 cm^3
• Polarizability: 19.242186 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167 °C; 165-167°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%