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| CAS No.: | 712-74-3 |
|---|---|
| Name: | 1,2,4,5-TETRACYANOBENZENE |
| Molecular Structure: | |
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| Formula: | C10H2N4 |
| Molecular Weight: | 178.153 |
| Synonyms: | Pyromellitonitrile(6CI);1,2,4,5-Benzenetetranitrile;1,2,4,5-Tetracyanobenzene;Pyromelliticacid tetranitrile;Pyromellitic nitrile;Pyromellitic tetranitrile;Pyromellitotetranitrile;sym-Tetracyanobenzene; |
| Density: | 1.37 g/cm3 |
| Melting Point: | 265-268 °C(lit.) |
| Boiling Point: | 446.1 °C at 760 mmHg |
| Flash Point: | 235.3 °C |
| Solubility: | Soluble in water. |
| Appearance: | white crystalline solid |
| Hazard Symbols: |
 T
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| Risk Codes: | 23/24/25 |
| Safety: | 36/37/39-45 |
| Transport Information: | UN 3439 |
| PSA: | 95.16000 |
| LogP: | 1.17332 |
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Specification
This chemical is called 1,2,4,5-Benzenetetracarbonitrile, and its CAS registry number is 712-74-3. With the molecular formula of C10H2N4, its product categories are Aromatic Nitriles; Functional Materials; Phthalonitriles & Naphthalonitriles; Phthalonitriles (Building Blocks for Phthalocyanines). In addition, this chemical should be sealed in the cool and dry place, away from oxides and fire.
Other characteristics of the can be summarised as followings: (1)ACD/LogP: -0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.85; (4)ACD/LogD (pH 7.4): -0.85; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.18; (8)ACD/KOC (pH 7.4): 8.18; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 95.16 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 45.02 cm3; (15)Molar Volume: 129.8 cm3; (16)Polarizability: 17.84×10-24cm3; (17)Surface Tension: 86.5 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 235.3 °C; (20)Enthalpy of Vaporization: 70.42 kJ/mol; (21)Boiling Point: 446.1 °C at 760 mmHg; (22)Vapour Pressure: 3.74E-08 mmHg at 25°C.
Production method of this chemical: The 1,2,4,5-Benzenetetracarbonitrile could be obtained by the reactant of benzene-1,2,4,5-tetracarboxamide. This reaction needs the reagents of SOCl2, DMF.
Uses of this chemical: The 1,2,4,5-Benzenetetracarbonitrile could react with 6-methyl-pyridin-2-ylamine to obtain the 5,6-dicyano-1,3-bis(6'-methyl-2'-pyridylimino)isoindoline. This reaction needs the solvent of dioxane. The yield is 50 %. The other condition is heating.
When you are using this chemical, please be cautious about it as the following: This chemical is toxic by inhalation, in contact with skin and if swallowed.. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. As it's flammable, keep it away from the sources of ignition.
You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1cc(C#N)c(C#N)cc1C#N
2.InChI: InChI=1/C10H2N4/c11-3-7-1-8(4-12)10(6-14)2-9(7)5-13/h1-2H
3.InChIKey: FAAXSAZENACQBT-UHFFFAOYAD
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 28mg/kg (28mg/kg) | Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 7, Pg. 180, 1965. |