3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile

• ChemBase ID: 100503
• Molecular Formular: C10H6F3NO
• Molecular Mass: 213.1559496
• Monoisotopic Mass: 213.04014848
• SMILES: FC(c1c(cccc1)C(=O)CC#N)(F)F
• Canonical SMILES: N#CCC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H6F3NO/c11-10(12,13)8-4-2-1-3-7(8)9(15)5-6-14/h1-4H,5H2
• InChIKey: ULZOOHHGJMAKCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile
• IUPAC Traditional name: 3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile
• Synonyms: 3-Oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile; 2-(Trifluoromethyl)benzoylacetonitrile; 3-Oxo-3-(2-trifluoromethyl-phenyl)-propionitrile

Database IDs

• CAS Number: 40018-10-8
• MDL Number: MFCD02260792
• PubChem SID: 162086477
• PubChem CID: 12630807

CALCULATED PROPERTIES

• Acid pKa: 8.224069
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.358101
• LogD (pH = 7.4): 2.2983048
• Log P: 2.3589191
• Molar Refractivity: 47.7579 cm^3
• Polarizability: 16.98908 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%