4-AMINO-3,5-DINITROBENZOTRIFLUORIDE

The Benzenamine, 2, 6-dinitro-4-(trifluoromethyl)-, with the CAS registry number of 445-66-9, is also known as 4-Amino-3, 5-dinitrobenzotrifluoride. It belongs to the product categories of Amines; C7; Nitrogen Compounds. This chemical's molecular formula is C₇H₄F₃N₃O₄ and molecular weight is 251.1196. What's more, its IUPAC name is 2, 6-Dinitro-4-(trifluoromethyl)aniline.

Physical properties about Benzenamine, 2, 6-dinitro-4-(trifluoromethyl)- are: (1)ACD/LogP: 3.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.88; (4)ACD/LogD (pH 7.4): 3.88; (5)ACD/BCF (pH 5.5): 519.23; (6)ACD/BCF (pH 7.4): 519.23; (7)ACD/KOC (pH 5.5): 3056.71; (8)ACD/KOC (pH 7.4): 3056.71; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 94.88 Å²; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 48.55 cm³; (15)Molar Volume: 148.9 cm³; (16)Surface Tension: 52.7 dyne/cm; (17)Density: 1.686 g/cm³; (18)Flash Point: 143.1 °C; (19)Enthalpy of Vaporization: 55.41 kJ/mol; (20)Boiling Point: 313.1 °C at 760 mmHg; (21)Vapour Pressure: 0.000509 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce 4-Nitro-6-trifluoromethyl-3H-benzothiazole-2-thione at ambient temperature. The reaction needs reagent NaH and solvent Dimethylformamide. The reaction time is 3 hours. The yield is about 40 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1N)C(F)(F)F
(2) InChI: InChI=1/C7H4F3N3O4/c8-7(9,10)3-1-4(12(14)15)6(11)5(2-3)13(16)17/h1-2H,11H2
(3) InChIKey: VACNDKUQVLNNLD-UHFFFAOYAO