3-(TRIFLUOROMETHYL)BENZOYLACETONITRILE

The IUPAC name of 3-(Trifluoromethyl)benzoylacetonitrile is 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile. With the CAS registry number 27328-86-5, it is also named as Benzenepropanenitrile, β-oxo-3-(trifluoromethyl)-. The product should be stored in closed containers in a cool, dry place. In addition, its molecular formula is C₁₀H₆F₃NO and molecular weight is 213.16.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.01; (4)ACD/LogD (pH 7.4): 1.51; (5)ACD/BCF (pH 5.5): 19.83; (6)ACD/BCF (pH 7.4): 6.27; (7)ACD/KOC (pH 5.5): 292.89; (8)ACD/KOC (pH 7.4): 92.57; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.86 Å²; (13)Index of Refraction: 1.469; (14)Molar Refractivity: 45.8 cm³; (15)Molar Volume: 164.3 cm³; (16)Polarizability: 18.15×10^-24cm³; (17)Surface Tension: 34.2 dyne/cm; (18)Density: 1.296 g/cm³; (19)Flash Point: 123.1 °C; (20)Melting Point: 60-62 °C; (21)Enthalpy of Vaporization: 51.87 kJ/mol; (22)Boiling Point: 280 °C at 760 mmHg; (23)Vapour Pressure: 0.00389 mmHg at 25 °C.

Uses of 3-(Trifluoromethyl)benzoylacetonitrile: it can react with Cyclohexanone to get (2-Amino-4,5,6,7-tetrahydro-benzo[β]thiophen-3-yl)-(3-trifluoromethyl-phenyl)-methanone.



This reaction needs S, Et₂NH and Ethanol at temperature of 50 °C for 2 hours. The yield is 37 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. It is also harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)c1cccc(C(=O)CC#N)c1
(2)InChI: InChI=1/C10H6F3NO/c11-10(12,13)8-3-1-2-7(6-8)9(15)4-5-14/h1-3,6H,4H2
(3)InChIKey: GEPORLBYZLQDOB-UHFFFAOYAP