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| CAS No.: | 120022-63-1 |
|---|---|
| Name: | 2,5-DIFLUOROBENZENESULFONAMIDE |
| Molecular Structure: | |
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| Formula: | C6H5F2NO2S |
| Molecular Weight: | 193.174 |
| Synonyms: | 2,5-Difluorobenzenesulfonamide; |
| Density: | 1.523 g/cm3 |
| Melting Point: | 135-139 °C(lit.) |
| Boiling Point: | 320.144 °C at 760 mmHg |
| Flash Point: | 147.418 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| Safety: | 24/25 |
| PSA: | 68.54000 |
| LogP: | 2.39330 |
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Specification
The IUPAC name of this chemical is 2,5-difluorobenzenesulfonamide. With the CAS registry number 120022-63-1, it is also named as Benzenesulfonamide, 2,5-difluoro-. The product's categories are Sulfonamide; Organic Building Blocks; Sulfonamides / Sulfinamides; Sulfur Compounds. And it should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.87; (4)ACD/LogD (pH 7.4): 0.86; (5)ACD/BCF (pH 5.5): 2.68; (6)ACD/BCF (pH 7.4): 2.66; (7)ACD/KOC (pH 5.5): 70.48; (8)ACD/KOC (pH 7.4): 69.92; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.534; (13)Molar Refractivity: 39.41 cm3; (14)Molar Volume: 126.8 cm3; (15)Polarizability: 15.62×10-24 cm3; (16)Surface Tension: 44.6 dyne/cm; (17)Enthalpy of Vaporization: 56.18 kJ/mol; (18)Vapour Pressure: 0.000324 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 193.000905; (21)MonoIsotopic Mass: 193.000905; (22)Topological Polar Surface Area: 68.5; (23)Heavy Atom Count: 12; (24)Complexity: 249.
Uses of 2,5-Difluorobenzenesulphonamide: It is used as important intermediate in organic synthesis, organic solvent and pharmaceutical. It is also used in dye production, pesticide production and spices and so on. In addition, it can react with 7-methoxy-3,4,5,6-tetrahydro-2H-azepine to get N-azepan-2-ylidene-2,5-difluoro-benzenesulfonamide. This reaction needs and solvent propan-2-ol by heating. The yield is 67%.
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People can use the following data to convert to the molecule structure.
1. SMILES:O=S(=O)(c1cc(F)ccc1F)N
2. InChI:InChI=1/C6H5F2NO2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H2,9,10,11)
3. InChIKey:OLMFEUWXDKZGOO-UHFFFAOYAY