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1,8-Dihydroxy-4,5-dinitroanthraquinone

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Name

1,8-Dihydroxy-4,5-dinitroanthraquinone

EINECS 201-360-3
CAS No. 81-55-0 Density 1.838 g/cm3
PSA 166.24000 LogP 2.73600
Solubility N/A Melting Point 225 °C (dec.)(lit.)
Formula C14H6N2O8 Boiling Point 669.4 °C at 760 mmHg
Molecular Weight 330.21 Flash Point 280.9 °C
Transport Information N/A Appearance brownish-gold solid
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 81-55-0 (1,8-Dihydroxy-4,5-dinitroanthraquinone) Hazard Symbols IrritantXi
Synonyms

Anthraquinone,1,8-dihydroxy-4,5-dinitro- (6CI,7CI,8CI);Chrysazin, 4,5-dinitro- (5CI);1,8-Dihydroxy-4,5-dinitro-9,10-anthraquinone;1,8-Dinitro-4,5-dihydroxyanthraquinone;4,5-Dihydroxy-1,8-dinitroanthraquinone;4,5-Dinitrochrysazin;ARDP 0006;NSC81256;1,8-Dihydroxy-4,5-dinitro-9,10-anthraquinone;1,8-dihydroxy-4,5-dinitroanthra-9,10-quinone;1,8-Dihydroxy-4,5-dinitroanthracene-9,10-dione;9,10-Anthracenedione, 1,8-dihydroxy-4,5-dinitro-;

Article Data 6

1,8-Dihydroxy-4,5-dinitroanthraquinone Consensus Reports

Reported in EPA TSCA Inventory.

1,8-Dihydroxy-4,5-dinitroanthraquinone Specification

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%. 

1,8-Dihydroxy-4,5-dinitroanthraquinone can be prepared by 1,8-dihydroxy-4,5-dinitro-anthraquinone

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%.

1,8-Dihydroxy-4,5-dinitroanthraquinone can be used to produce 1,8-dihydroxy-4,5-dinitro-anthraquinone

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,

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