1-ブタンスルホニルクロリド
1-ブタンスルホニルクロリド · 1-ブタンスルホン酸クロリド · ブタン-1-スルホニル=クロリド · ブタン1-スルホニルクロリド · ブタン-1-スルホニルクロリド · ブタン-1-スルホン酸クロリド · 1-ブタンスルフォニルクロライド · 塩化1-ブタンスルホニル
識別子と物理属性
| CAS No. | 2386-60-9 |
|---|---|
| 分子式 | C4H9ClO2S |
| 平均分子量 | 156.63 g/mol |
| 単同位体質量 | 156.00117821 g/mol |
| SMILES | CCCCS(=O)(=O)Cl |
| InChIKey | WEDIIKBPDQQQJU-UHFFFAOYSA-N |
| PubChem CID | 75430 |
| ChEMBL | CHEMBL3184302 |
| EC No. | 219-204-8 |
| DTXSID | DTXSID3044883 |
| 現地名 | 1-ブタンスルホニルクロリド |
化学・物理的性質
| XLogP | 1.6 |
|---|---|
| 極性表面積 | 42.5 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 3 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 133 |
| 物質分類 | Toxic Gases & Vapors -> Acid Halides |
| SpringerMaterials Properties | Boiling point |
| 蒸気圧 | 0.5 [mmHg]0.5 mm Hg ( 20 °C) |
| Physical Description | Colorless, light yellow, or light orange liquid[Acros Organics MSDS] |
| 融点 | -29°C |
| 沸点 | 80-81 °C/9 mmHg (lit.) |
| 密度 | 1.208 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.454(lit.) |
| 引火点 | 175 °F |
| 外観・状態 | 液体 |
| 色 | 無色透明～淡黄色または淡橙色 |
| 溶解度 | 分解する |
| BRN | 1748742 |
| InChI | 1S/C4H9ClO2S/c1-2-3-4-8(5,6)7/h2-4H2,1H3 |
| InChIKey | WEDIIKBPDQQQJU-UHFFFAOYSA-N |
| SMILES | CCCCS(Cl)(=O)=O |
| CAS データベース | 2386-60-9(CAS DataBase Reference) |
| NISTの化学物質情報 | 1-Butanesulfonyl chloride(2386-60-9) |
| EPAの化学物質情報 | 1-Butanesulfonyl chloride (2386-60-9) |
化学的特性
clear colourless to light yellow liquid
安全性と法規制
| GHS 分類 | DangerH302 (43.2%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P320, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 81 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 有害性の概要 | Intraperitoneal LD50 (mouse) > 100 mg/kg[RTECS] Reacts with water evolving toxic gasCauses burns and lachrymation[Acros Organics MSDS] See Ethanesulfonylchloride, 2-chloro-. |
| Hazard Classes and Categories | Acute Tox. 4 (43.2%) |
| 有害作用 | Dermatotoxin - Skin burns. |
| F | 10-19-21 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | EK5950000 |
| 輸送番号（UN） | UN 3265 8/PG 2 |
| 毒性 | mouse,LD50,intraperitoneal,> 100mg/kg (100mg/kg),Nature. Vol. 174, Pg. 737, 1954. |
| 税関コード | 29049090 |
| 危険文句（R） | 34-36/37 |
| 安衛法 | 変異原性物質 |
| 消防法 | 危-4-3-III |
| 危険表示 | C |
| 安全措置（S） | 26-36/37/39-45 |
| 危険等級 | 8Eye Dam. 1Skin Corr. 1BSTOT SE 3 |
| 包装等級 | II |
| 貯蔵分類 | 8A - Combustible corrosive hazardous materials |
用途
説明
1-Butanesulfonyl chloride is an antimicrobial agent that inhibits the production of inflammatory substances. It has been shown to inhibit acetylcholinesterase activity and the growth of cancer cells in vitro. 1-Butanesulfonyl chloride is a cross-linking agent that can be used to produce amides, which are used as pharmaceutical preparations for treating inflammatory diseases.
使用
1-Butanesulfonyl chloride has been used in the preparation of:ethyl 2-(1-butanesulfonamido)pent-4-yn-l-oate1-butanesulfonamid-N,N′-1,2-ethanediylbis1-butanesulfonamide-N,N′-1,3-propanediylbis
一般的な説明
1-Butanesulfonyl chloride is a clear, colourless to pale yellow liquid with a pungent odour, primarily used as a chemical intermediate in organic synthesis. It is a highly reactive sulfonyl chloride derivative, commonly employed in the production of sulphonamide drugs, pharmaceutical formulations and active pharmaceutical ingredients (APIs).
製法・合成法
純化方法
It has a pungent odour and is LACHRYMATORY. If IR shows OH bands, then dissolve in Et2O, wash with cold saturated aqueous NaHCO3 (care since CO2 will be generated) then H2O, dry it over solid Na2SO4, filter, evaporate and distil the residue twice. Characterise it by shaking a solution in Et2O or *C6H6 with aqueous NH3, collect the solid 1-butanesulfonamide with m 48o after recrystallisation from CHCl3, CCl4 or Et2O/pet ether. [Douglass & Johnson J Am Chem Soc 60 1488 1938, Lee & Dougherty J Org Chem 5 83 1940, Beilstein 4 IV 45.]