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2,3-Anthracenedicarbonitrile,1,4-diamino-9,10-dihydro-9,10-dioxo-

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Name

2,3-Anthracenedicarbonitrile,1,4-diamino-9,10-dihydro-9,10-dioxo-

EINECS 201-347-2
CAS No. 81-41-4 Density 1.57 g/cm3
PSA 133.76000 LogP 2.53216
Solubility N/A Melting Point >300℃
Formula C16H8N4O2 Boiling Point 695.6 °C at 760 mmHg
Molecular Weight 288.265 Flash Point 374.5 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 23/24/25
Molecular Structure Molecular Structure of 81-41-4 (1,4-DIAMINO-2,3-DICYANO-9,10-ANTHRAQUINONE) Hazard Symbols N/A
Synonyms

1,4-diamino-9,10-dioxoanthracene-2,3-dicarbonitrile

Article Data 12

2,3-Anthracenedicarbonitrile,1,4-diamino-9,10-dihydro-9,10-dioxo- Specification

The 2,3-Anthracenedicarbonitrile,1,4-diamino-9,10-dihydro-9,10-dioxo-, with the CAS registry number 81-41-4 and EINECS registry number 201-347-2, has the systematic name of 1,4-diamino-9,10-dioxo-9,10-dihydroanthracene-2,3-dicarbonitrile. It belongs to the following product categories: Intermediates of Dyes and Pigments; Aminoanthraquinones; Anthraquinones; Dicyanopyrazines, etc. (Building Blocks for Phthalonitriles & Naphthalonitriles); Functional Materials; Phthalonitriles & Naphthalonitriles. And the molecular formula of the chemical is C16H8N4O2.

The characteristics of 2,3-Anthracenedicarbonitrile,1,4-diamino-9,10-dihydro-9,10-dioxo- are as followings: (1)ACD/LogP: 5.29; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.29; (4)ACD/LogD (pH 7.4): 5.29; (5)ACD/BCF (pH 5.5): 6166.78; (6)ACD/BCF (pH 7.4): 6166.78; (7)ACD/KOC (pH 5.5): 17968.64; (8)ACD/KOC (pH 7.4): 17968.64; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 88.2 Å2; (13)Index of Refraction: 1.758; (14)Molar Refractivity: 75.26 cm3; (15)Molar Volume: 183.1 cm3; (16)Polarizability: 29.83×10-24cm3; (17)Surface Tension: 104.8 dyne/cm; (18)Density: 1.57 g/cm3; (19)Flash Point: 374.5 °C; (20)Enthalpy of Vaporization: 101.89 kJ/mol; (21)Boiling Point: 695.6 °C at 760 mmHg; (22)Vapour Pressure: 3.36E-19 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It is toxic by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2c1ccccc1C(=O)c3c2c(c(C#N)c(C#N)c3N)N
(2)InChI: InChI=1/C16H8N4O2/c17-5-9-10(6-18)14(20)12-11(13(9)19)15(21)7-3-1-2-4-8(7)16(12)22/h1-4H,19-20H2
(3)InChIKey: QUZJFTXRXJQLBH-UHFFFAOYAO

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