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

• ChemBase ID: 43373
• Molecular Formular: C10H6F3NO
• Molecular Mass: 213.1559496
• Monoisotopic Mass: 213.04014848
• SMILES: c1(cccc(c1)C(=O)CC#N)C(F)(F)F
• Canonical SMILES: N#CCC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-7(6-8)9(15)4-5-14/h1-3,6H,4H2
• InChIKey: GEPORLBYZLQDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
• IUPAC Traditional name: 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
• Synonyms: 3-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile; 3-(Trifluoromethyl)benzoylacetonitrile 97%; 3-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile; 3-(Trifluoromethyl)benzoylacetonitrile; 3-(三氟甲基)苯甲酰乙腈

Database IDs

• CAS Number: 27328-86-5
• MDL Number: MFCD00052315
• Beilstein Number: 2373428
• PubChem SID: 162048136
• PubChem CID: 520304

CALCULATED PROPERTIES

• Acid pKa: 12.917667
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3589191
• LogD (pH = 7.4): 2.3589177
• Log P: 2.3589191
• Molar Refractivity: 47.7579 cm^3
• Polarizability: 16.98805 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C; 58-63°C; 64 - 66 °C; 64-66°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: >95%; 97%