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

• ChemBase ID: 9163
• Molecular Formular: C10H6F3NO2
• Molecular Mass: 229.1553496
• Monoisotopic Mass: 229.0350631
• SMILES: c1cc(ccc1C(=O)CC#N)OC(F)(F)F
• Canonical SMILES: N#CCC(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H6F3NO2/c11-10(12,13)16-8-3-1-7(2-4-8)9(15)5-6-14/h1-4H,5H2
• InChIKey: IYZQGBBCANKWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
• IUPAC Traditional name: 3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
• Synonyms: 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propionitrile; 4-(Trifluoromethoxy)benzoylacetonitrile 97%; 3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile; 4-(Trifluoromethoxy)benzoyl acetonitrile

Database IDs

• CAS Number: 122454-46-0
• MDL Number: MFCD00052146
• PubChem SID: 160972470
• PubChem CID: 2777239

CALCULATED PROPERTIES

• Acid pKa: 8.826894
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9119778
• LogD (pH = 7.4): 2.896243
• Log P: 2.9121823
• Molar Refractivity: 44.8545 cm^3
• Polarizability: 17.781538 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84°C

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%