2-Chloro-3,5-dinitrobenzotrifluoride

The IUPAC name of 2-Chloro-3,5-dinitrobenzotrifluoride is 2-chloro-1,5-dinitro-3-(trifluoromethyl)benzene. With the CAS registry number 392-95-0, it is also named as Benzene, 2-chloro-1,5-dinitro-3-(trifluoromethyl)-. The classification code is skin / eye irritant. This chemical is white to light yellow crystal powder which is insoluble in water. In addition, it can be used as intermediate of rodenticide bromethalin. When heated to decomposition it emits toxic vapors of NO_x, F^-, and Cl^-.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.97; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 106.7; (6)ACD/BCF (pH 7.4): 106.7; (7)ACD/KOC (pH 5.5): 984.83; (8)ACD/KOC (pH 7.4): 984.83; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.533; (13)Molar Refractivity: 49.21 cm³; (14)Molar Volume: 158.5 cm³; (15)Polarizability: 19.51×10^-24 cm³; (16)Surface Tension: 45.2 dyne/cm; (17)Enthalpy of Vaporization: 50.3 kJ/mol; (18)Vapour Pressure: 0.00493 mmHg at 25°C; (19)Exact Mass: 269.965519; (20)MonoIsotopic Mass: 269.965519; (21)Topological Polar Surface Area: 91.6; (22)Heavy Atom Count: 17; (23)Complexity: 327.

Preparation of 2-Chloro-3,5-dinitrobenzotrifluoride: Adding 2-chlorobenzotrifluoride into the nitrification reactor, and starting to stir, cooling to be 20 °C. Then adding with mixed acid and need to prevent running material caused by the violent reaction. Keep the reaction for 2h and then keep it static and separate. Take the nitrate into the second nitrification reactor, and have the same operation like the former, adding thicker mixed acid. After the reaction, put it aside and separate. After neutralization, washed, filtered and dried, and we can get the product which was recrystallized with ethanol.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must 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)c1cc(cc([N+]([O-])=O)c1Cl)[N+]([O-])=O;
2. InChI: InChI=1/C7H2ClF3N2O4/c8-6-4(7(9,10)11)1-3(12(14)15)2-5(6)13(16)17/h1-2H.

The following are the toxicity data which has been tested.