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| CAS No.: | 81-41-4 |
|---|---|
| Name: | 1,4-DIAMINO-2,3-DICYANO-9,10-ANTHRAQUINONE |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C16H8N4O2 |
| Molecular Weight: | 288.265 |
| Synonyms: | 1,4-diamino-9,10-dioxoanthracene-2,3-dicarbonitrile |
| EINECS: | 201-347-2 |
| Density: | 1.57 g/cm3 |
| Melting Point: | >300℃ |
| Boiling Point: | 695.6 °C at 760 mmHg |
| Flash Point: | 374.5 °C |
| Risk Codes: | 23/24/25 |
| Safety: | 26-36/37/39 |
| PSA: | 133.76000 |
| LogP: | 2.53216 |
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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