2,4,6-トリクロロベンゾイルクロリド

2,4,6-Trichlorobenzoyl chloride

HCID 2733703

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 4136-95-2
標準SMILES: O=C(Cl)c1c(Cl)cc(Cl)cc1Cl
InChIKey: OZGSEIVTQLXWRO-UHFFFAOYSA-N
分子式: C7H2Cl4O
平均分子量: 243.9 g/mol
単同位体質量: 241.8859754

名称と識別子

優先名称: 2,4,6-Trichlorobenzoyl chloride
IUPAC: 2,4,6-trichlorobenzoyl chloride
現地名: 2,4,6-トリクロロベンゾイルクロリド
英語名: 2,4,6-Trichlorobenzoyl chloride
分子式: C7H2Cl4O
分子量: 243.9

名称と別名

2,4,6-Trichlorobenzoyl chloride4136-95-2Benzoyl chloride, 2,4,6-trichloro-UNII-1083Y98L1D2,4,6-Trichlorobenzoyl chloride [MI]1083Y98L1DDTXSID80369980RefChem:82097DTXCID10321016609-916-02,4,6-TrichlorobenzoylchlorideMFCD00075323

名称をさらに表示

2,4,6-トリクロロベンゾイルクロリド2,4,6-トリクロロベンゾイルクロリド2,4,6-トリクロロ安息香酸クロリド塩化2,4,6-トリクロロベンゾイル2,4,6‐トリクロロベンゾイルクロリド2,4,6-トリクロロベンゾイル=クロリド2,4,6-トリクロロベンゾイルクロリド-SKL1271TrichlorobenzoylchloridePhloroglucinol Impurity 842,4,6-TRICHLORBENZOYLCHLORID2,4,6-TrichlorobenzoyChloride2,4,6-Ttrichlorobenzoyl chlorideBenzoyl chloride,2,4,6-trichloro-2,4,6-trichlorobenzeneformylchloro

SCHEMBL3335702,4,6-trichloro benzoyl chloride2,4,6-Trichlorobenzoyl chloride, 97%AC-10123T1413EN300-316966Q27251129Trichlorobenzoyl Impurity 1

データベース識別子

CAS: 4136-95-2
PubChem CID: 2733703
DTXSID: DTXSID80369980
UNII: 1083Y98L1D
EC Number: 609-916-0
Nikkaji: J152.953F

物性

構造計算による物性

XLogP: 4.3
極性表面積: 17.1 Å²
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: 1
重原子数: 12
形式電荷: 0
複雑度: 172

物理化学的性質

融点: 165 · 165-166 °C
沸点: 107 · 107-108 °C/6 mmHg (lit.)
比重(密度): 1.561 g/mL · 1.561 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.5754(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Acetonitrile (Slightly), Chloroform (Sparingly), Ethyl Acetate (Slightly)
外見: 液体
比重: 1.561 · 1.561
色: クリアイエロー
水溶解度: 水と反応する。
BRN: 2050280 · 2050280
InChI: 1S/C7H2Cl4O/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H
InChIKey: OZGSEIVTQLXWRO-UHFFFAOYSA-N
SMILES: ClC(=O)c1c(Cl)cc(Cl)cc1Cl
CAS データベース: 4136 · 4136-95-2(CAS DataBase Reference)

化学的性質

化学的特性clear yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1B (100%)

安全データ

wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29163990
risk_code: 34
化審法: (3)-62
消防法: 危-4-3-III
hazard_code: C
safety_code: 26-27-28-36/37/39-45-25
hazard_class: 8
packing_group: II
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 3 件

用途有機合成原料。

説明2,4,6-Trichlorobenzoyl chloride is a chemical compound that forms during the synthesis of benzalkonium chloride. It can be used as an efficient method for the synthesis of fatty acids and cyclic peptides. The reaction products are chlorinated and have a hydroxyl group. It is used in the synthesis of fatty acids by reacting with acetic acid to produce a chlorinated fatty acid. Hydroxyl groups react with 2,4,6-trichlorobenzoyl chloride to form a chlorinated hydroxy fatty acid.

使用2,4,6-Trichlorobenzoyl chloride may be used in the preparation of:γ-lactone and δ-lactonealiphatic aromatic anhydrides, required for the synthesis of amphiphilic hyaluronanmixed anhydride, required for the synthesis of angelate esterssynthesis of both spongistatin 1 and spongistatin 2large-ring lactones in high yields.