化工社化工社 化学情報印刷レポート · 研究参考用
N,N-ビス(2-クロロエチル)-4-メチルベンゼンスルホンアミド
N,N-ビス(2-クロロエチル)-p-トルエンスルホンアミド · N,N-ビス(2-クロロエチル)-4-メチルベンゼンスルホンアミド · N,N‐ビス(2‐クロロエチル)‐P‐トルエンスルホンアミド · N,N-ビス(2-クロロエチル)-P-トルエンスルホンアミド, TECHNICAL GRAD · N,N-ビス(2-クロロエチル)-P-トルエンスルホンアミド, TECH · N,N-ビス(2-クロロエチル)-p-トルエンスルホンアミド, tech. 90% · N,N-ビス(2-クロロエチル)-p-トルエンスルホンアミド, Technical Grade 90% · N,N-ビス(2-クロロエチル)-4-メチルベンゼン-1-スルホンアミド
識別子と物理属性
| CAS No. | 42137-88-2 |
|---|---|
| 分子式 | C11H15Cl2NO2S |
| 平均分子量 | 296.2 g/mol |
| 単同位体質量 | 295.0200553 g/mol |
| SMILES | Cc1ccc(S(=O)(=O)N(CCCl)CCCl)cc1 |
| InChIKey | PTVBBIMKLOMGSY-UHFFFAOYSA-N |
| PubChem CID | 96039 |
| EC No. | 255-677-7 |
| DTXSID | DTXSID20194970 |
| 現地名 | N,N-ビス(2-クロロエチル)-4-メチルベンゼンスルホンアミド |
化学・物理的性質
| XLogP | 2.6 |
|---|---|
| 極性表面積 | 45.8 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 6 |
| 重原子数 | 17 |
| 形式電荷 | 0 |
| 複雑度 | 302 |
| 融点 | 43-50 °C |
| 沸点 | 409.1±55.0 °C(Predicted) |
| 密度 | 1.2228 (rough estimate) |
| 屈折率 | 1.6000 (estimate) |
| 貯蔵条件 | Keep in dark place,Sealed in dry,Room Temperature |
| 溶解度 | soluble in Chloroform |
| 外観・状態 | powder to crystal |
| pKa（酸解離定数） | -8.48±0.70(Predicted) |
| 色 | White to Light yellow |
| BRN | 2134258 |
| InChIKey | PTVBBIMKLOMGSY-UHFFFAOYSA-N |
| CAS データベース | 42137-88-2(CAS DataBase Reference) |
化学的特性
GREY TO GREY-BROWN POWDER
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.DangerH301 (84.4%): Toxic if swallowed [Danger Acute toxicity, oral]H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (13.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (11.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 45 reports by companies.There are 3 notifications provided by 44 of 45 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (84.4%)Skin Irrit. 2 (13.3%)Eye Irrit. 2 (13.3%) |
| 税関コード | 29350090 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 24/25 |
用途
使用
N,N-Bis(2-chloroethyl)-p-toluenesulfonaMide can be used as an intermediate used in the process for preparation of Cetirizine (C281100).