2-NITRO-4-(TRIFLUOROMETHYL)PHENYLACETONITRILE

The CAS registry number of Benzeneacetonitrile,2-nitro-4-(trifluoromethyl)- is 13544-06-4. The IUPAC name is 2-[2-nitro-4-(trifluoromethyl)phenyl]acetonitrile. In addition, the molecular formula is C₉H₅F₃N₂O₂ and the molecular weight is 230.14. It should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 1.85; (2)ACD/LogD (pH 5.5): 1.85; (3)ACD/LogD (pH 7.4): 1.85; (4)ACD/BCF (pH 5.5): 15.02; (5)ACD/BCF (pH 7.4): 15.02; (6)ACD/KOC (pH 5.5): 241.99; (7)ACD/KOC (pH 7.4): 241.99; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 69.61 Å²; (11)Index of Refraction: 1.498; (12)Molar Refractivity: 47.24 cm³; (13)Molar Volume: 160.9 cm³; (14)Polarizability: 18.72 ×10^-24cm³; (15)Surface Tension: 39.9 dyne/cm; (16)Density: 1.429 g/cm³; (17)Flash Point: 128 °C; (18)Enthalpy of Vaporization: 52.73 kJ/mol; (19)Boiling Point: 288.1 °C at 760 mmHg; (20)Vapour Pressure: 0.00238 mmHg at 25°C.

Preparation of Benzeneacetonitrile,2-nitro-4-(trifluoromethyl)-: it can be prepared by a-Cyan-a-(4-trifluormethyl-2-nitro-phenyl)-essigsaeure-aethylester. This reaction will need reagent HCl and solvent ethanol. The reaction time is 4 hours by heating.

Uses of Benzeneacetonitrile,2-nitro-4-(trifluoromethyl)-: it can be used to get 6-trifluoromethyl-indole. This reaction will need reagent H₂, catalyst Pd/C and solvent ethanol. The yield is about 67% at the reaction pressure of 3040 Pa.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. Whenever you will contact it, please wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1ccc(cc1[N+]([O-])=O)C(F)(F)F
(2)InChI: InChI=1/C9H5F3N2O2/c10-9(11,12)7-2-1-6(3-4-13)8(5-7)14(15)16/h1-2,5H,3H2
(3)InChIKey: CSRSFUABKGQLSY-UHFFFAOYAB