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CAS No.: | 97-09-6 |
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Name: | 4-Chloro-3-nitrobenzenesulfonamide |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C6H5ClN2O4S |
Molecular Weight: | 236.636 |
Synonyms: | NSC 512314; |
EINECS: | 202-559-8 |
Density: | 1.664 g/cm3 |
Melting Point: | 25-35 °C |
Boiling Point: | 427.89 °C at 760 mmHg |
Flash Point: | 212.581 °C |
Solubility: | 224.8mg/L(15 oC) |
Hazard Symbols: | Xi |
PSA: | 114.36000 |
LogP: | 3.19990 |
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The IUPAC name of this chemical is 4-chloro-3-nitrobenzenesulfonamide. With the CAS registry number 97-09-6, it is also named as 3-Nitro-4-chlorobenzenesulfonamide. The product's categories are Intermediates of Dyes and Pigments; Benzene Derivates. It can separate out yellow prismatic crystal from ethanol.
The other characteristics of Benzenesulfonamide,4-chloro-3-nitro- can be summarized as: (1)ACD/LogP: 0.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.86; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 2.64; (6)ACD/BCF (pH 7.4): 2.6; (7)ACD/KOC (pH 5.5): 69.69; (8)ACD/KOC (pH 7.4): 68.79; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.621; (13)Molar Refractivity: 50.05 cm3; (14)Molar Volume: 142.1 cm3; (15)Polarizability: 19.84×10-24 cm3; (16)Surface Tension: 67.2 dyne/cm; (17)Enthalpy of Vaporization: 68.29 kJ/mol; (18)Vapour Pressure: 1.58E-07 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 235.965855; (21)MonoIsotopic Mass: 235.965855; (22)Topological Polar Surface Area: 114; (23)Heavy Atom Count: 14; (24)Complexity: 320.
Preparation of Benzenesulfonamide,4-chloro-3-nitro-: Adding ammonia in ammoniated pot, and adding 2-chloronitrobenzene-4-sulfonyl chloride cake at 15-20 °C. Stirring 0.5h, heating to 35-38 °C and reacting 4h, then we can get the product.
Uses of Benzenesulfonamide,4-chloro-3-nitro-: It can be used as dye intermediate and also used as intermediate in organic synthesis. For example: it reacts with 1,5-diphenyl-thiocarbazone to get 4-Phenyl-2-(phenylazo)-4H-1,3,4-benzothiadiazine-7-sulfonamide. This reaction needs reagent TEA and solvent acetonitrile by heating. The reaction time is 2 hours. The yield is 63%.
People can use the following data to convert to the molecule structure.
1. SMILES:O=[N+]([O-])c1cc(ccc1Cl)S(=O)(=O)N
2. InChI:InChI=1/C6H5ClN2O4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H,(H2,8,12,13)