２クロロ５ニトロベンゼンスルホン酸
２クロロ５ニトロベンゼンスルホン酸 · NSC 5375 · 3-Sulfo-4-chloronitrobenzene · 2-CHLORO-5-NITROSULFOBENZENE · 2-chloro-5-nitro-benzenesulfonicaci · 4-NITROCHLOROBENZENE-2-SULFONIC ACID · 2-Chloro-5-nitrobenzenesulfonec acid · P-NITROCHLOROBENZENE-O-SULFONIC ACID
識別子と物理属性
| CAS No. | 96-73-1 |
|---|---|
| 分子式 | C6H4ClNO5S |
| 平均分子量 | 237.62 g/mol |
| 単同位体質量 | 236.94987091 g/mol |
| SMILES | O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)O)c1 |
| InChIKey | GNTARUIZNIWBCN-UHFFFAOYSA-N |
| PubChem CID | 7310 |
| EC No. | 202-528-9 |
| DTXSID | DTXSID3059137 |
| 現地名 | ２クロロ５ニトロベンゼンスルホン酸 |
化学・物理的性質
| XLogP | 1.1 |
|---|---|
| 極性表面積 | 109 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 5 |
| 回転可能結合数 | 1 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 318 |
| 物質分類 | Nitrogen Compounds -> Nitrobenzesulfonic Acids |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Physical Description | Solid[Sigma-Aldrich MSDS] |
| 融点 | >300°C |
| 密度 | 1.651 (estimate) |
| 屈折率 | 1.6000 (estimate) |
| 貯蔵条件 | Refrigerator |
| 外観・状態 | 個体 |
| pKa（酸解離定数） | -1.73±0.33(Predicted) |
| CAS データベース | 96-73-1(CAS DataBase Reference) |
| EPAの化学物質情報 | Benzenesulfonic acid, 2-chloro-5-nitro- (96-73-1) |
化学的特性
Tan Solid
安全性と法規制
| GHS 分類 | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 有害性の概要 | Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungsMay cause skin sensitization[Sigma-Aldrich MSDS] Search for (96-73-1[EC/RN Number]) AND (dermatitis OR allergic OR sensitizer OR sensitization OR sensitisation): no results[PubMed] See 4-Nitrobenzenesulfonic acid. |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| 有害作用 | Dermatotoxin - Skin burns. |
| TSCA 収載状態 | TSCA listed |
用途
使用
Amination of 2-Chloro-5-nitrobenzenesulfonic Acid gives 4-nitroaniline- 2-sulfonic acid [96-75-3], which is used as a diazo component or reduced to the important colorant intermediate 2,5-diaminobenzenesulfonic acid [88-45-9]. Chlorination of 2-Chloro-5-nitrobenzenesulfonic Acid in aqueous solution is a more facile route to 2,6- dichloro-4-nitroaniline than chlorination of 4-nitroaniline.
製法・合成法
調製方法
4-Chloronitrobenzene is sulfonated with 65 % oleum at 115 ℃; special precaution must be taken to control temperature. Work-up is by quenching and isolation of the sodium salt after it has been salted out.