2-クロロエチルフェニルスルフィド
2-クロロエチルフェニルスルフィド · 2-(フェニルチオ)エチルクロリド · フェニル(2-クロロエチル)スルフィド · [(2-クロロエチル)チオ]ベンゼン · (2-クロロエチル)フェニルスルフィド · フェニル2-クロロエチルスルフィド · 2-クロロエチル(フェニル)スルフィド · 1-クロロ-2-(フェニルチオ)エタン
識別子と物理属性
| CAS No. | 5535-49-9 |
|---|---|
| 分子式 | C8.H9.Cl.S |
| 平均分子量 | 172.68 g/mol |
| 単同位体質量 | 172.01134897 g/mol |
| SMILES | ClCCSc1ccccc1 |
| InChIKey | QDXIHHOPZFCEAP-UHFFFAOYSA-N |
| PubChem CID | 21702 |
| EC No. | 226-891-8 |
| DTXSID | DTXSID10203904 |
| 現地名 | 2-クロロエチルフェニルスルフィド |
化学・物理的性質
| XLogP | 3.4 |
|---|---|
| 極性表面積 | 25.3 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 3 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 79.3 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| 密度 | 1.18 @25 °C1.174 g/mL at 25 °C (lit.) |
| 沸点 | 245 °C @760 [mm Hg]90-91 °C/1 mmHg (lit.) |
| 融点 | 104 °C |
| 屈折率 | n20/D 1.583(lit.) |
| 引火点 | 104 °C |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| 外観・状態 | 液体 |
| 比重 | 1.174 |
| 色 | 無色透明 |
| BRN | 1907116 |
| ヘンリー定数 | 1.3×10-1 mol/(m3Pa) at 25℃, Bartelt-Hunt et al. (2008) |
| InChI | 1S/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2 |
| InChIKey | QDXIHHOPZFCEAP-UHFFFAOYSA-N |
| SMILES | ClCCSc1ccccc1 |
| CAS データベース | 5535-49-9(CAS DataBase Reference) |
化学的特性
CLEAR COLORLESS LIQUID
安全性と法規制
| GHS 分類 | DangerH302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P260, P261, P262, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (12.8%) |
| Protective Action Criteria (PAC) | 0.76 [mg/m3]8.3 [mg/m3]50 [mg/m3] |
| 水環境危害等級（WGK） | 3 |
| 輸送番号（UN） | UN 2810 6.1/PG 2 |
| 税関コード | 2930909899 |
| 危険文句（R） | 34-36/37/38-20/21/22-23/24-45 |
| 消防法 | 危-4-3-III |
| 危険表示 | C,T,Xi,Xn |
| 安全措置（S） | 26-28-36/37/39-45-53 |
| 危険等級 | 8Acute Tox. 3 DermalAcute Tox. 3 InhalationCarc. 1AEye Dam. 1Skin Corr. 1B |
| 包装等級 | III |
| 貯蔵分類 | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
用途
用途
有機合成原料。
使用
2-Chloroethyl phenyl sulfide, a sulfur mustard agent stimulant, may be used as target analyte in a bioassay for the detection of mustard agent.
一般的な説明
2-Chloroethyl phenyl sulfide has been reported as sulfur mustard simulant. It is a chemical-warfare agent (CWA) simulant and its oxidation using hydrothane films has been reported. It is also reported as a simulant for the chemical warfare agent mustard [bis(2-chloroethyl) sulfide]. Its reaction with vesicular functionalized double-chain surfactant (potassium O, O′-didodecylphosphorodithioate) at pH 9.0 borate buffer affords [S-[(2-phenylthio)ethyl]O,O′-didodecylphosphorodithioate]. Its oxidation with H2O2 catalyzed by [MnL](ClO4)2 (L = N,N′,N″-tris(2-hydroxypropyl)-1,4,7-triazacyclononane) afforded 2-chloroethyl phenyl sulfone and phenyl vinyl sulfone.