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| CAS No.: | 16252-88-3 |
|---|---|
| Name: | 5-NITRO-2,1,3-BENZOTHIADIAZOLE |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C6H3N3O2S |
| Molecular Weight: | 181.175 |
| Synonyms: | 5-Nitro-2,1,3-benzothiadiazole;NSC 169218; |
| Density: | 1.627 g/cm3 |
| Boiling Point: | 314.3 °C at 760 mmHg |
| Flash Point: | 143.9 °C |
| PSA: | 99.84000 |
| LogP: | 2.12270 |
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Specification
The 2,1,3-Benzothiadiazole,5-nitro- is an organic compound with the formula C6H3N3O2S. The IUPAC name of this chemical is 5-Nitro-2,1,3-benzothiadiazole. With the CAS registry number 16252-88-3, it is also named as 5-Nitro-benzo[1,2,5]thiadiazole. Besides, its molecular weight is 181.17.
Physical properties about 2,1,3-Benzothiadiazole,5-nitro- are: (1)ACD/LogP: 1.71; (2)#H bond acceptors: 5; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 99.84 Å2; (5)Index of Refraction: 1.746; (6)Molar Refractivity: 45.2 cm3; (7)Molar Volume: 111.3 cm3; (8)Polarizability: 17.92×10-24 cm3; (9)Surface Tension: 85 dyne/cm; (10)Density: 1.627 g/cm3; (11)Flash Point: 143.9 °C; (12)Enthalpy of Vaporization: 53.33 kJ/mol; (13)Boiling Point: 314.3 °C at 760 mmHg; (14)Vapour Pressure: 0.000867 mmHg at 25 °C.
Preparation: this chemical can be prepared by 4-Nitro-benzene-1,2-diamine. This reaction is a kind of Cyclization. This reaction will need reagents SOCl2; Et3N. The yield is about 72%.
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Uses of 2,1,3-Benzothiadiazole,5-nitro-: it can be used to produce 5-Nitro-benzo[1,2,5]thiadiazol-4-ylamine at temperature of -10 - 0 °C. It will need reagents Hydroxylamine hydrochloride; KOH and solvent Ethanol with reaction time of 30 min. The yield is about 84.5%.
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You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C6H3N3O2S/c10-9(11)4-1-2-5-6(3-4)8-12-7-5/h1-3H
(2)InChIKey: BXZPSERJJMAPSV-UHFFFAOYAO
(3)Std. InChI: InChI=1S/C6H3N3O2S/c10-9(11)4-1-2-5-6(3-4)8-12-7-5/h1-3H
(4)Std. InChIKey: BXZPSERJJMAPSV-UHFFFAOYSA-N