2-(Trichloroacetyl)pyrrole (HCID 321487)

名称と識別子

優先名称: 2-(Trichloroacetyl)pyrrole
IUPAC: 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone
現地名: 2-(トリクロロアセチル)ピロール
英語名: 2-(TRICHLOROACETYL)PYRROLE
分子式: C6H4Cl3NO
分子量: 212.46

名称と別名

2-(Trichloroacetyl)pyrroleDTXSID70313578RefChem:462443DTXCID60264702671-031-035302-72-82,2,2-Trichloro-1-(1H-pyrrol-2-yl)ethanone2,2,2-Trichloro-1-(1H-pyrrol-2-yl)ethan-1-oneMFCD00128757Ethanone, 2,2,2-trichloro-1-(1H-pyrrol-2-yl)-2-(trichloroacetyl)-1h-pyrrole2-trichloroacetyl-1H-pyrrole

名称をさらに表示

2-(トリクロロアセチル)ピロール2,2,2-トリクロロ-1-(1H-ピロール-2-イル)エタン-1-オン2-(トリクロロアセチル)-1H-ピロール2,2,2-トリクロロ-1-(1H-ピロール-2-イル)エタノン1-(1H-ピロール-2-イル)-2,2,2-トリクロロエタノン1-(2-ピロリル)-2,2,2-トリクロロエタノン(1H-ピロール-2-イル)(トリクロロメチル)ケトン2-ピロリル(トリクロロメチル)ケトンNSC 272669LABOTEST-BB LT00452244trichloroacetyl)pyrrole2-(Trichloroacetyl)-pyrrol2-(Trichloroacetyl)-1H-pyrr2-PYRROLYL TRICHLOROMETHYL KETONE

2,2,2-trichloro-1-(1h-pyrrol-2-yl)-ethanone2,2,2-trichloro-1-pyrrol-2-ylethan-1-one2,2,2-Trichloro-1-(1H-pyrrol-2-yl)ethanone; 2,2,2-Trichloro-1-(1H-pyrrol-2-yl)ethanone; 2-(Trichloroacetyl)-1H-pyrrole; NSC 272669; Pyrrol-2-yl Trichloromethyl Ketone;NSC272669trichloroacetyl pyrrole2-trichloracetyl pyrrole2-trichloroacetyl pyrrole2-Trichloroacetylpyrrolidine

データベース識別子

CAS: 35302-72-8
PubChem CID: 321487
DTXSID: DTXSID70313578
ChEMBL: CHEMBL4994876
EC Number: 671-031-0
Nikkaji: J705.927B

物性

構造計算による物性

XLogP: 2.8
極性表面積: 32.9 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: 1
重原子数: 11
形式電荷: 0
複雑度: 166

物理化学的性質

融点: 72 · 72-74 °C (lit.)
沸点: 285 ℃ · 285℃
比重(密度): 1.591 · 1.591
闪点: 126 ℃ · 126℃
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム、メタノール
外見: 粉
酸解離定数(Pka): 14.18 · 14.18±0.50(Predicted)
色: ペールグレー
InChI: 1S/C6H4Cl3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-3,10H
InChIKey: BBFDGMDENAEMKF-UHFFFAOYSA-N
SMILES: ClC(Cl)(Cl)C(=O)c1ccc[nH]1
CAS データベース: 35302 · 35302-72-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (14.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1C (14.3%)；Skin Irrit. 2 (85.7%)；Eye Irrit. 2 (85.7%)；STOT SE 3 (85.7%)

安全データ

wgk: 3
ridadr: UN 1759 8/PG III
hs_code: 29339900
risk_code: 36/37/38-36/37//38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
packing_group: III
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

使用2-(Trichloroacetyl)pyrrole, is a building block used for the synthesis of more complex pharmaceutical compounds, such as Oroidin, Hymenidin and Clathrodin.

一般的な説明2-(Trichloroacetyl)pyrrole is a 2-substituted pyrrole. It undergoes acylation to afford 4-acyl derivatives (4-formyl to 4-hexanoyl).