3,5-DINITROANILINE

The 3,5-Dinitroaniline, with the CAS registry number 618-87-1 and EINECS registry number 210-567-8, is a kind of yellow to brownish yellow powder, and belongs to the following product categories: Anilines, Aromatic Amines and Nitro Compounds; D; Stains and Dyes; Stains & Dyes, A to; Amines; C2 to C6; Nitrogen Compounds. And the molecular formula of the chemical is C₆H₅N₃O₄.

The characteristics of 3,5-Dinitroaniline are as followings: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 12.41; (6)ACD/BCF (pH 7.4): 12.41; (7)ACD/KOC (pH 5.5): 211.1; (8)ACD/KOC (pH 7.4): 211.1; (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: 1.679; (14)Molar Refractivity: 43.58 cm³; (15)Molar Volume: 115.3 cm³; (16)Polarizability: 17.27×10^-24cm³; (17)Surface Tension: 79 dyne/cm; (18)Density: 1.586 g/cm³; (19)Flash Point: 194.4 °C; (20)Enthalpy of Vaporization: 64.84 kJ/mol; (21)Boiling Point: 397.9 °C at 760 mmHg; (22)Vapour Pressure: 1.54E-06 mmHg at 25°C.

Uses of 3,5-Dinitroaniline: It can react with dimethyldioxirane to produce 1,3,5-trinitro-benzene. This reaction will need reagent acetone. The reaction time is 3 hours with ambient temperature, and the yield is about 94.2%.  

 
You should be cautious while dealing with this chemical. It is toxic by inhalation, in contact with skin and if swallowed, and also has danger of cumulative effects. Therefore, you had better take the following instructions: Wear suitable gloves; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible); After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(cc(N)c1)[N+]([O-])=O
(2)InChI: InChI=1/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2
(3)InChIKey: MPBZUKLDHPOCLS-UHFFFAOYAF