2-(2-ブロモエチル)-1,3-ジオキソラン
2-(2-ブロモエチル)-1,3-ジオキソラン · 3-ブロモプロパナールエチレンアセタール · [2-(1,3-ジオキソラン-2-イル)エチル]ブロミド · 3-ブロモプロピオンアルデヒドエチレンアセタール · 2-(1,3-ジオキソラン-2-イル)エチルブロミド · 2-(2-ブロモエチル)-1,3-ジオキソラン 臭化物 · 2-(2-ブロモエチル)-1,3-ジオキソラン, 95%, STAB. WITH SILVER · Bromoethyldioxolane
識別子と物理属性
| CAS No. | 18742-02-4 |
|---|---|
| 分子式 | C5H9BrO2 |
| 平均分子量 | 181.03 g/mol |
| 単同位体質量 | 179.97859163 g/mol |
| SMILES | BrCCC1OCCO1 |
| InChIKey | GGZQLTVZPOGLCC-UHFFFAOYSA-N |
| PubChem CID | 87776 |
| EC No. | 242-551-1 |
| DTXSID | DTXSID40172058 |
| 現地名 | 2-(2-ブロモエチル)-1,3-ジオキソラン |
化学・物理的性質
| XLogP | 1 |
|---|---|
| 極性表面積 | 18.5 |
| 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 | 2 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 61.4 |
| 沸点 | 68-70 °C8 mm Hg(lit.) |
| 密度 | 1.542 g/mL at 25 °C(lit.) |
| 屈折率 | n20/D 1.479(lit.) |
| 引火点 | 149 °F |
| 貯蔵条件 | 2-8°C |
| 溶解度 | Chloroform (Sparingly), Ethyl Acetate (Slightly)混和しない |
| 外観・状態 | clear liquid |
| 比重 | 1.541.542 |
| 色 | 茶色がかった黄色 |
| BRN | 103516 |
| InChI | 1S/C5H9BrO2/c6-2-1-5-7-3-4-8-5/h5H,1-4H2 |
| InChIKey | GGZQLTVZPOGLCC-UHFFFAOYSA-N |
| SMILES | BrCCC1OCCO1 |
| CAS データベース | 18742-02-4(CAS DataBase Reference) |
| NISTの化学物質情報 | 2-(2-Bromoethyl)-1,3-dioxolane(18742-02-4) |
化学的特性
Clear colorless to yellow or brown liquid
安全性と法規制
| GHS 分類 | DangerH301 (76.4%): Toxic if swallowed [Danger Acute toxicity, oral]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 55 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/165211,3-Dioxolane, 2-(2-bromoethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (76.4%) |
| F | 8-9 |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | UN 2810 6.1/PG 3 |
| 税関コード | 29329990 |
| 危険文句（R） | 22-36/37/38 |
| 安衛法 | 変異原性物質 |
| 消防法 | 危-4-2-III |
| 危険表示 | Xn,Xi |
| 安全措置（S） | 26-37/39 |
| 危険等級 | 6.1Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 包装等級 | Ⅲ |
| 貯蔵分類 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
用途
用途
有機合成原料。
使用
2-(2-Bromoethyl)-1,3-dioxolane is used as a pharmaceutical intermediate, dioxolanes, acetals, ketals, building blocks, chemical synthesis, organic building blocks and oxygen compounds. 1,1-(Ethylenedioxy)-3-bromopropane is used in the synthesis of EGFR inhibitors. Also used in the synthesis of orally active agents of cancer and cell proliferation with quinoline substructures. It is also used as flavouring agent.
一般的な説明
Copper-catalyzed borylation of 2-(2-bromoethyl)-1,3-dioxolane with bis(pinacolato)diboron followed by treatment with potassium bifluoride affords the key organotrifluoroborate reagent.
製法・合成法
純化方法
Dissolve it in pentane, wash with 5% aqueous NaHCO3, dry (Na2SO4), and evaporate. Distil the residue. [NMR: Büchi & Wüest J Org Chem 34 1122 1969, Kriesat & Gisvold J Pharm Sci 60 1250 1971, Beilstein 19/1 V 69.]