1,8-Dihydroxy-4,5-dinitroanthraquinone

Reported in EPA TSCA Inventory.

The 1,8-Dihydroxy-4,5-dinitroanthraquinone, with the CAS registry number 81-55-0 and EINECS registry number 201-360-3, has the systematic name and IUPAC name of 1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione. And the molecular formula of this chemical is C₁₄H₆N₂O₈. It is a kind of brownish-gold solid, and belongs to the following product categories: Intermediates of Dyes and Pigments; Anthraquinones, Hydroquinones and Quinones; Anthraquinones; Hydroxyanthraquinones; C13 to C14; Carbonyl Compounds; Ketones.

The physical properties of 1,8-Dihydroxy-4,5-dinitroanthraquinone are as following: (1)ACD/LogP: 4.94; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 10; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 144.24 Å²; (7)Index of Refraction: 1.782; (8)Molar Refractivity: 75.52 cm³; (9)Molar Volume: 179.6 cm³; (10)Polarizability: 29.93×10^-24cm³; (11)Surface Tension: 108.2 dyne/cm; (12)Density: 1.838 g/cm³; (13)Flash Point: 280.9 °C; (14)Enthalpy of Vaporization: 101.92 kJ/mol; (15)Boiling Point: 669.4 °C at 760 mmHg; (16)Vapour Pressure: 1.57E-18 mmHg at 25°C.

Preparation of 1,8-Dihydroxy-4,5-dinitroanthraquinone: This chemical can be prepared by 1,8-dihydroxy-4,5-dinitro-anthraquinone. The reaction will need reagents sulfuric acid and iron. The reaction time is 0.5 hours with temperature of 90°C, and the yield is about 100%. 

Uses of 1,8-Dihydroxy-4,5-dinitroanthraquinone: It can be used to produce 1,8-dihydroxy-4,5-dinitro-anthraquinone. This reaction will need reagents boric acid, nitric acid and oleum. The reaction temperature is 25°C, and the yield is about 76%.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting 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)c3c2C(=O)c1c(ccc(O)c1C(=O)c2c(O)cc3)[N+]([O-])=O
(2)InChI: InChI=1/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H
(3)InChIKey: GJCHQJDEYFYWER-UHFFFAOYAX

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	180mg/kg (180mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01788,