1-(2-クロロエチル)ピロリジン塩酸塩

1-(2-Chloroethyl)pyrrolidine hydrochloride

HCID 81668CAS 7250-67-1

部分構造検索類似構造を探す

基本情報

標準SMILES: Cl.ClCCN1CCCC1
InChIKey: FSNGFFWICFYWQC-UHFFFAOYSA-N
分子式: C6H13Cl2N
平均分子量: 170.08 g/mol
単同位体質量: 169.04250478

名称と識別子

優先名称: 1-(2-Chloroethyl)pyrrolidine hydrochloride
IUPAC: 1-(2-chloroethyl)pyrrolidine;hydrochloride
現地名: 1-(2-クロロエチル)ピロリジン塩酸塩
英語名: 1-(2-Chloroethyl)pyrrolidine Hydrochloride
分子式: C6H13Cl2N
分子量: 170.08

名称と別名

1-(2-Chloroethyl)pyrrolidine hydrochloride7250-67-1N-(2-Chloroethyl)pyrrolidine hydrochloridePyrrolidine, 1-(2-chloroethyl)-, hydrochloridePyrrolidinoethyl chloride, hydrochlorideUNII-YYQ1H343R5EINECS 230-660-7NSC 30132YYQ1H343R5NSC-30132DTXSID8022248RefChem:74118

名称をさらに表示

1-(2-クロロエチル)ピロリジン塩酸塩1-(2-クロロエチル)ピロリジン塩酸塩N-(2-クロロエチル)ピロリジン塩酸塩1-(2-クロロエチル)ピロリジン・塩酸塩2-Pyrrolidinoethyl2-chloroethylpyrrolidineN-ChloroethylpyrprolidineN-CHLOROETHYL PYRROLIDINE2-CHLOROETHYLPYRROLIDINE HCL2-ChloroethylpyrrolidineHcl98%2-Chloroethylpyrrolidine Hcl 98%N-(2-Chloroethyl)pyrrolidine HClN-ChloropyrrolidineHydrochloride

DTXCID0022487050-67-1MFCD000127182-Chloroethylpyrrolidine hydrochloride1-(2-chloroethyl)pyrrolidine;hydrochloride1-(2-chloroethyl)pyrrolidine.hcl1-(2-Chloroethyl)pyrrolidine HCl2-Chloroethylpyrrolidinehydrochloride

データベース識別子

CAS: 7250-67-1
PubChem CID: 81668
DTXSID: DTXSID8022248
ChEMBL: CHEMBL4516939
UNII: YYQ1H343R5
EC Number: 230-660-7

物性

構造計算による物性

極性表面積: 3.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 9
形式電荷: 0
複雑度: 59.5

物理化学的性質

融点: 167 · 167-170 °C(lit.)
沸点: 237 °C · 237°C(lit.)
比重(密度): 0.4 · 0.4[at 20℃]
蒸気圧: 1.64 hPa · 1.64hPa at 25℃
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム（微量）、水（微量）
外見: 結晶性粉末または結晶
色: ホワイトからオフホワイト
水溶解度: 溶ける
BRN: 3677061 · 3677061
InChI: InChI=1S/C6H12ClN.ClH/c7-3-6-8-4-1-2-5-8;/h1-6H2;1H
InChIKey: FSNGFFWICFYWQC-UHFFFAOYSA-N
SMILES: N1(CCCl)CCCC1.[H]Cl
LogP: 0.736 at · 0.736 at 25℃
CAS データベース: 7250 · 7250-67-1(CAS DataBase Reference)

化学的性質

化学的特性white to off-white crystals or crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (17.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Cease Manufacture Update: 02-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/19581

Hazard Classes and CategoriesAcute Tox. 4 (17.6%)

安全データ

wgk: 3
rtecs: UY0703150
hs_code: 29339900
risk_code: 36/37/38-20/22
hazard_code: Xi,Xn
safety_code: 26-36-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

用途有機合成原料。

調製方法 · 1 件

純化方法Purify the hydrochloride by recrystallisation from isopropanol/di-isopropyl ether (charcoal) and recrystallise it twice more. The free base, b 55-56o/11mm, 60-63o/23mm and 90o/56mm, is relatively unstable and should be converted to the hydrochloride immediately, by dissolving in isopropanol and bubbling dry HCl through the solution at 0o, filtering off the hydrochloride and recrystallising it. The picrate has m 107.3-107.8o (from EtOH) [Cason J Org Chem 24 247 1959, Wright et al. J Am Chem Soc 70 3098 1948]. [Beilstein 20 III/IV 66.]