3-NITROBENZENESULFONAMIDE CAS 121-52-8
3-NITROBENZENESULFONAMIDE Basic information
| Product Name: | 3-NITROBENZENESULFONAMIDE |
| Synonyms: | 3 Nito Benzene Sulfonamide;3-nitrophenylsulfonamide;3-nitro-benzenesulfonamid;3-Nitrobenzolesulfamide;Benzenesulfonamide, 3-nitro-;Benzenesulfonamide, m-nitro-;3-NITROBENZENESULFONAMIDE;M-NITROBENZENESULFONAMIDE |
| CAS: | 121-52-8 |
| MF: | C6H6N2O4S |
| MW: | 202.19 |
| EINECS: | 204-477-8 |
| Product Categories: | blocks;NitroCompounds;Sulfonamides;Organic Building Blocks;Sulfonamides/Sulfinamides;Sulfur Compounds |
| Mol File: | 121-52-8.mol |
3-NITROBENZENESULFONAMIDE Chemical Properties
| Melting point | 166-168 °C (lit.) |
| Boiling point | 407.7±47.0 °C(Predicted) |
| density | 1.505 (estimate) |
| refractive index | 1.6490 (estimate) |
| storage temp. | Sealed in dry,Room Temperature |
| pka | 9.47±0.60(Predicted) |
| form | Powder |
| color | White to off-white |
| Water Solubility | 444.8mg/L(15 ºC) |
| InChI | 1S/C6H6N2O4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H,(H2,7,11,12) |
| InChIKey | TXTQURPQLVHJRE-UHFFFAOYSA-N |
| SMILES | NS(=O)(=O)c1cccc(c1)[N+]([O-])=O |
| CAS DataBase Reference | 121-52-8(CAS DataBase Reference) |
| EPA Substance Registry System | Benzenesulfonamide, 3-nitro- (121-52-8) |
Safety Information
| Hazard Codes | Xi |
| Risk Statements | 36/37/38 |
| Safety Statements | 26-37/39-36 |
| WGK Germany | 3 |
| TSCA | TSCA listed |
| HS Code | 29350090 |
| Storage Class | 11 - Combustible Solids |
| Hazard Classifications | Eye Irrit. 2 Skin Irrit. 2 STOT SE 3 |
| Chemical Properties | light brown powder |
| Uses | 3-Nitrobenzenesulfonamide may be used in chemical synthesis. |
| Synthesis | 121-51-7 121-52-8 General procedure for the synthesis of m-nitrobenzenesulfonamide from 3-nitrobenzenesulfonyl chloride: reference to Example 53 (not the method of the present invention): synthesis of 3-[6-(2-benzyloxy-phenyl)-pyrimidin-4-ylamino]-1-benzenesulfonylimine; synthesis of 3-nitrobenzenesulfonamide. 3-Nitrobenzenesulfonyl chloride (2.0 g, 9.0 mmol) was dissolved in acetonitrile (20 mL). Concentrated ammonia (20 mL) saturated with ammonium carbonate was added to this solution and the reaction mixture was stirred vigorously for 1 hour at room temperature. Subsequently, the acetonitrile was evaporated under reduced pressure and the residue was diluted with cold water (30 mL) to induce precipitate formation. The precipitate was collected by filtration and washed sequentially with water (2 x 15 mL) and ether and finally dried. 3-Nitrobenzenesulfonamide 1.46 g (80% yield) was obtained as a beige powder. Mass spectrum (Cl MS) m/z 203 (MH+). |
| References | [1] Patent: WO2008/129080, 2008, A1. Location in patent: Page/Page column 156; 174 [2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 1, p. 28 - 33 [3] Collection of Czechoslovak Chemical Communications, 1984, vol. 49, # 5, p. 1182 - 1192 [4] Magnetic Resonance in Chemistry, 1987, vol. 25, p. 189 - 193 [5] Russian Journal of Organic Chemistry, 2001, vol. 37, # 1, p. 87 - 92 |
3-NITROBENZENESULFONAMIDE Preparation Products And Raw materials
| Raw materials | 3-Nitrobenzenesulfonyl chloride-->Methanesulfonyl chloride-->3-Nitroaniline-->Ammonia-->Acetonitrile-->Ammonium carbonate |
| Preparation Products | pilaralisib |
