2-(2-Bromoethyl)-1,3-dioxolane (HCID 87776)

名称と識別子

優先名称: 2-(2-Bromoethyl)-1,3-dioxolane
IUPAC: 2-(2-bromoethyl)-1,3-dioxolane
現地名: 2-(2-ブロモエチル)-1,3-ジオキソラン
英語名: 2-(2-Bromoethyl)-1,3-dioxolane
分子式: C5H9BrO2
分子量: 181.03

名称と別名

2-(2-Bromoethyl)-1,3-dioxolane3-Bromopropionaldehyde ethylene acetal1,3-Dioxolane, 2-(2-bromoethyl)-4SY9FQ278PEINECS 242-551-13-BROMOPROPANAL ETHYLENE ACETALDTXSID40172058EC 242-551-11,3-DIOXOLAN-2-YLETHYL BROMIDE3,3-(ETHYLENEDIOXY)PROPYL BROMIDE1-BROMO-3,3-(ETHYLENEDIOXY)PROPANE.BETA.-BROMOPROPIONALDEHYDE ETHYLENE ACETAL

名称をさらに表示

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 SILVERBromoethyldioxolane2KG)-1,3-dioxoL2-(2-BromoethyL2-(2-Bromoethyl)-1,32-bromo-2-(2-ethyl)dioxolane2-(2-Bromoethyl)-1,3-dioxola2-(2-Bromoerthyl)-1,3-dioxolane

2-[2-Bromoethyl]-1,3-dioxolaneRefChem:84012DTXCID3094549BETA-BROMOPROPIONALDEHYDE ETHYLENE ACETAL242-551-1GGZQLTVZPOGLCC-UHFFFAOYSA-N18742-02-41,1-(Ethylenedioxy)-3-bromopropane

データベース識別子

CAS: 18742-02-4
PubChem CID: 87776
DTXSID: DTXSID40172058
UNII: 4SY9FQ278P
EC Number: 242-551-1
Nikkaji: J208.097D

物性

構造計算による物性

XLogP: 1
極性表面積: 18.5 Å²
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

物理化学的性質

沸点: 68 · 68-70 °C8 mm Hg(lit.)
比重(密度): 1.542 g/mL · 1.542 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.479(lit.)
闪点: 149 °F · 149 °F
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform (Sparingly), Ethyl Acetate (Slightly)
外見: clear liquid
比重: 1.541 · 1.541.542
色: 茶色がかった黄色
水溶解度: 混和しない
BRN: 103516 · 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 · 18742-02-4(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-(2-Bromoethyl)-1,3-dioxolane(18742-02-4)

化学的性質

化学的特性Clear colorless to yellow or brown liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (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.

危険有害性情報

Regulatory Information · 3 件

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16521

1,3-Dioxolane, 2-(2-bromoethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (76.4%)

安全データ

F: 8-9
wgk: 2
tsca: TSCA listed
ridadr: UN 2810 6.1/PG 3
hs_code: 29329990
risk_code: 22-36/37/38
安衛法: 変異原性物質
消防法: 危-4-2-III
hazard_code: Xn,Xi
safety_code: 26-37/39
hazard_class: 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

用途と製造

General Manufacturing Information1,3-Dioxolane, 2-(2-bromoethyl)-: ACTIVE

応用分野 · 3 件

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.

調製方法

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.]