2,1,3-Benzothiadiazole,4-nitro- (6583-06-8)

The IUPAC name of 4-Nitro-2,1,3-benzothiadiazole is 4-nitro-2,1,3-benzothiadiazole. With the CAS registry number 6583-06-8, it is also named as 2,1,3-Benzothiadiazole,4-nitro-. The product's categories are Sulphur Derivatives; API intermediates. Besides, it is yellow powder or crystals. When you are using this chemical, please avoid contact with skin and eyes. In addition, its molecular formula is C₆H₃N₃O₂S and molecular weight is 181.17.

The other characteristics of this product can be summarized as: (1)EINECS: 229-514-5; (2)ACD/LogP: 1.89; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.89; (5)ACD/LogD (pH 7.4): 1.89; (6)ACD/BCF (pH 5.5): 16.17; (7)ACD/BCF (pH 7.4): 16.17; (8)ACD/KOC (pH 5.5): 255.13; (9)ACD/KOC (pH 7.4): 255.13; (10)H bond acceptors: 5; (11)H bond donors: 0; (12)Freely Rotating Bonds: 1; (13)Index of Refraction: 1.746; (14)Molar Refractivity: 45.2 cm³; (15)Molar Volume: 111.3 cm³; (16)Surface Tension: 85 dyne/cm; (17)Density: 1.627 g/cm³; (18)Flash Point: 153.2 °C; (19)Melting point: 108-110 °C; (20)Enthalpy of Vaporization: 54.94 kJ/mol; (21)Boiling Point: 329.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000336 mmHg at 25 °C.

Preparation of 4-Nitro-2,1,3-benzothiadiazole: this chemical can be prepared by Benzo[1,2,5]thiadiazole.



This reaction needs Nitration, NHO₃ and H₂SO₄. The yield is 86 %.

Uses of 4-Nitro-2,1,3-benzothiadiazole: it can react with Ethyl isocyanoacetate to get 7H-2-Thia-1,3,7-triaza-as-indacene-6-carboxylic acid ethyl ester.



This reaction needs 1,8-Diazabicyclo<5.4.0>undec-7-ene and Tetrahydrofuran by heating. The yield is 46 %.

People can use the following data to convert to the molecule structure.
(1)SMILES:[O-][N+](=O)c1cccc2snnc12
(2)InChI:InChI=1/C6H3N3O2S/c10-9(11)4-2-1-3-5-6(4)7-8-12-5/h1-3H
(3)InChIKey:WEAQHTFUJJMQTO-UHFFFAOYAV
(4)Std. InChI:InChI=1S/C6H3N3O2S/c10-9(11)4-2-1-3-5-6(4)7-8-12-5/h1-3H
(5)Std. InChIKey:WEAQHTFUJJMQTO-UHFFFAOYSA-N