3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile

• ChemBase ID: 43374
• Molecular Formular: C10H6F3NO
• Molecular Mass: 213.1559496
• Monoisotopic Mass: 213.04014848
• SMILES: c1c(ccc(c1)C(=O)CC#N)C(F)(F)F
• Canonical SMILES: N#CCC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-7(2-4-8)9(15)5-6-14/h1-4H,5H2
• InChIKey: FSYIJSKUDBUEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
• IUPAC Traditional name: 3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
• Synonyms: 4-(Trifluoromethyl)benzoylacetonitrile; 3-Oxo-3-(4-trifluoromethyl-phenyl)-propionitrile; 3-Oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile

Database IDs

• CAS Number: 71682-94-5
• MDL Number: MFCD02260793
• PubChem SID: 162048137
• PubChem CID: 10560526

CALCULATED PROPERTIES

• Acid pKa: 8.713425
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3586538
• LogD (pH = 7.4): 2.3383324
• Log P: 2.3589191
• Molar Refractivity: 47.7579 cm^3
• Polarizability: 16.987915 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45 °C; 43-45°C; 48 - 50°C
• Hydrophobicity(logP): 1.735

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%