9,10-Anthracenedione,1,5-dihydroxy-4,8-dinitro- (128-91-6)

The 1,5-Dihydroxy-4,8-dinitroanthraquinone, with the CAS registry number 128-91-6, is also known as 4,8-Dihydroxy-1,5-dinitroanthraquinone. It belongs to the product categories of Intermediates of Dyes and Pigments; Anthraquinones; Hydroxyanthraquinones. Its EINECS registry number is 204-918-4. Its IUPAC name and systematic name are the same which is called 1,5-dihydroxy-4,8-dinitroanthracene-9,10-dione.

Physical properties about this chemical are: (1)ACD/LogP: 4.94; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 0.8; (5)ACD/BCF (pH 5.5): 1.56; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.41; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.782; (13)Molar Refractivity: 75.52 cm³; (14)Molar Volume: 179.6 cm³; (15)Surface Tension: 108.2 dyne/cm; (16)Density: 1.838 g/cm³; (17)Flash Point: 280.9 °C; (18)Enthalpy of Vaporization: 101.92 kJ/mol; (19)Boiling Point: 669.4 °C at 760 mmHg; (20)Vapour Pressure: 1.57E-18 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C2C(=C1[N+](=O)[O-])C(=O)C3=C(C=CC(=C3C2=O)[N+](=O)[O-])O)O
(2)InChI: InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)10-6(16(23)24)2-4-8(18)12(10)13(9)19/h1-4,17-18H
(3)InChIKey: CUIHODIOWPLCMG-UHFFFAOYSA-N