2,4'-DINITRODIPHENYLAMINE

The Benzenamine,2-nitro-N-(4-nitrophenyl)-, with the CAS registry number 612-36-2, is also known as 2,4'-Dinitrodiphenylamine. This chemical's molecular formula is C₁₂H₉N₃O₄ and molecular weight is 259.22. What's more, its systematic name is 2-nitro-N-(4-nitrophenyl)aniline.

Physical properties of Benzenamine,2-nitro-N-(4-nitrophenyl)- are: (1)ACD/LogP: 4.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.17; (4)ACD/LogD (pH 7.4): 4.17; (5)ACD/BCF (pH 5.5): 868.4; (6)ACD/BCF (pH 7.4): 868.4; (7)ACD/KOC (pH 5.5): 4417.07; (8)ACD/KOC (pH 7.4): 4417.07; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 94.88 Å²; (13)Index of Refraction: 1.693; (14)Molar Refractivity: 68.71 cm³; (15)Molar Volume: 179.1 cm³; (16)Polarizability: 27.24×10^-24cm³; (17)Surface Tension: 66.4 dyne/cm; (18)Density: 1.446 g/cm³; (19)Flash Point: 216.4 °C; (20)Enthalpy of Vaporization: 69.04 kJ/mol; (21)Boiling Point: 434.3 °C at 760 mmHg; (22)Vapour Pressure: 9.6E-08 mmHg at 25°C.

Preparation of Benzenamine,2-nitro-N-(4-nitrophenyl)-: this chemical can be prepared by 4-nitro-aniline and 1-chloro-2-nitro-benzene at the temperature of 125 - 130 °C. This reaction will need reagent Cs₂CO₃ and solvent dimethylsulfoxide with the reaction time of 5.5 hours. The yield is about 66%.

Uses of Benzenamine,2-nitro-N-(4-nitrophenyl)-: it can be used to produce bis-(4-nitro-phenyl)-(2-nitro-phenyl)-amine at the temperature of 125 - 130 °C. It will need reagent K₂CO₃ and solvent dimethylsulfoxide with the reaction time of 4 hours. The yield is about 76%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
(2)InChI: InChI=1S/C12H9N3O4/c16-14(17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15(18)19/h1-8,13H
(3)InChIKey: TXJIDOLTOGSNPD-UHFFFAOYSA-N