4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile

• ChemBase ID: 98852
• Molecular Formular: C10H6F3NO
• Molecular Mass: 213.1559496
• Monoisotopic Mass: 213.04014848
• SMILES: N#CC(c1ccccc1)C(=O)C(F)(F)F
• Canonical SMILES: N#CC(C(=O)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C10H6F3NO/c11-10(12,13)9(15)8(6-14)7-4-2-1-3-5-7/h1-5,8H
• InChIKey: BLFCSOQPFPFQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile
• IUPAC Traditional name: 4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile
• Synonyms: alpha-(Trifluoroacetyl)benzeneacetonitrile; 3-Oxo-2-pheny-4,4,4-trifluorolbutanenitrile; 2-Phenyl-2-(trifluoroacetyl)acetonitrile, tech; 4,4,4-Trifluoro-3-oxo-2-phenyl-butyronitrile

Database IDs

• CAS Number: 492-16-0
• MDL Number: MFCD00077582
• PubChem SID: 162085203
• PubChem CID: 2776431

CALCULATED PROPERTIES

• Acid pKa: 3.7559354
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1355482
• LogD (pH = 7.4): -0.072014794
• Log P: 2.865576
• Molar Refractivity: 47.1979 cm^3
• Polarizability: 17.01981 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%