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| CAS No.: | 82894-98-2 |
|---|---|
| Name: | 4-(4-NITROPHENYL)-1,2,3-THIADIAZOLE |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C8H5N3O2S |
| Molecular Weight: | 207.21 |
| Synonyms: | BUTTPARK 52\06-88;4-(4-NITROPHENYL)-1,2,3-THIADIAZOLE;TIMTEC-BB SBB010 |
| Density: | 1.454 g/cm3 |
| Melting Point: | 207-211 °C(lit.) |
| Boiling Point: | 378.3 °C at 760 mmHg |
| Flash Point: | 182.6 °C |
| Appearance: | solid |
| Safety: | 22 |
| PSA: | 99.84000 |
| LogP: | 2.63650 |
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- Total:14 Page 1 of 1 1
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Specification
This chemical is called 1,2,3-Thiadiazole, 4-(4-nitrophenyl)-, and it can also be named as 4-[4-Nitrophenyl]-1,2,3-thiadiazole. With the CAS registry number of 82894-98-2, its product categories are Building Blocks; Heterocyclic Building Blocks; Thiadiazoles. Additionally, this chemical should be sealed in the cool and dry place. Do not breathe dust when you use it.
Other characteristics of the 1,2,3-Thiadiazole, 4-(4-nitrophenyl)- can be summarised as followings: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.16; (4)ACD/LogD (pH 7.4): 2.16; (5)ACD/BCF (pH 5.5): 25.94; (6)ACD/BCF (pH 7.4): 25.94; (7)ACD/KOC (pH 5.5): 357.88; (8)ACD/KOC (pH 7.4): 357.88; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 99.84 Å2; (13)Index of Refraction: 1.649; (14)Molar Refractivity: 51.95 cm3; (15)Molar Volume: 142.4 cm3; (16)Polarizability: 20.59×10-24cm3; (17)Surface Tension: 66.9 dyne/cm; (18)Density: 1.454 g/cm3; (19)Flash Point: 182.6 °C; (20)Enthalpy of Vaporization: 60.16 kJ/mol; (21)Boiling Point: 378.3 °C at 760 mmHg; (22)Vapour Pressure: 1.39E-05 mmHg at 25°C.
Production method of this chemical: The 1,2,3-Thiadiazole, 4-(4-nitrophenyl)- could be obtained by the reactant of 4-(4-nitro-phenyl)-[1,2,3]thiadiazole-5-carbaldehyde. This reaction needs the reagent of 1 N NaOH. The yield is 49 %. In addition, this reaction should be taken for 15 minutes at the ambient temperature.
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Uses of this chemical: The potassium 2-p-nitrophenylethynethiolate could be obtained by the reactant of 1,2,3-Thiadiazole, 4-(4-nitrophenyl)-. This reaction needs the reagent of KOH, and the solvents of ethanol, dioxane. The yield is 20 %.
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You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)c2ccc(c1nnsc1)cc2
2.InChI: InChI=1/C8H5N3O2S/c12-11(13)7-3-1-6(2-4-7)8-5-14-10-9-8/h1-5H
3.InChIKey: VLRKUBATYOJPSP-UHFFFAOYAB