2,6-Dichlorobenzoyl chloride (HCID 78392)

名称と識別子

優先名称: 2,6-Dichlorobenzoyl chloride
IUPAC: 2,6-dichlorobenzoyl chloride
現地名: 2,6-ジクロロベンゾイルクロリド
英語名: 2,6-Dichlorobenzoyl chloride
分子式: C7H3Cl3O
分子量: 209.46

名称と別名

2,6-Dichlorobenzoyl chloride4659-45-4Benzoyl chloride, 2,6-dichloro-DTXSID2032891394F6S81WYDTXCID0012891RefChem:83185225-102-42,6-dichlorobenzoylchlorideMFCD00000662EINECS 225-102-42,6-dichloro-benzoyl chloride

名称をさらに表示

2,6-ジクロロベンゾイルクロリド2,6-ジクロロ安息香酸クロリド2,6-ジクロロベンゾイルクロライド2，6ジクロロベンゾイルクロライド塩化2,6-ジクロロベンゾイル塩化物塩化2,6-ジクロロベンゾイル2,6‐ジクロロベンゾイルクロリド2,6-ジクロロベンゾイル=クロリド2,6-ジクロロベンゾイルクロリドSKL13102,6-Dichlorobenzoyl2,6-Dichlorbenzoylchlorid2,6-DICHLORBENZOYL CHLORIDEDICHLOROBENZOYLCHLORIDE(2,6-)2,6- twochloro benzoyl chloride2,6-dichlorobenzeneformylchloro

CCRIS 8617EC 225-102-42.6-dichlorobenzoylchloride2,6 dichlorobenzoyl chloride2,6-dichlorobenzoic chlorideSCHEMBL1035862, 6-dichlorobenzoyl chloride2,6-di-chlorobenzoyl chloride

データベース識別子

CAS: 4659-45-4
PubChem CID: 78392
DTXSID: DTXSID2032891
ChEMBL: CHEMBL1524654
UNII: 394F6S81WY
EC Number: 225-102-4
Nikkaji: J152.930G

物性

構造計算による物性

XLogP: 3.2
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: 11
形式電荷: 0
複雑度: 150

物理化学的性質

融点: 15 · 15-17 °C
沸点: 142 · 142-143 °C/21 mmHg (lit.)
比重(密度): 1.462 g/mL · 1.462 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.560(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · Inert atmosphere,2-8°C
外見: 液体
色: 無色透明～淡黄色または淡桃色
水溶解度: アルコール、エーテル、アセトンと混和し、ヘプタンとわずかに混和します。水と混和しない。
BRN: 639531 · 639531
InChI: InChI=1S/C7H3Cl3O/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H
InChIKey: JBLIDPPHFGWTKU-UHFFFAOYSA-N
SMILES: C(Cl)(=O)C1=C(Cl)C=CC=C1Cl
CAS データベース: 4659 · 4659-45-4(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,6-Dichlorobenzoyl chloride(4659-45-4)

化学的性質

化学的特性Clear slightly yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 1.1% (1 of 87) of reports.

Danger

H314 (98.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 87 reports by companies from 5 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzoyl chloride, 2,6-dichloro-

Status: Active Update: 28-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12172

2,6-Dichlorobenzoyl chloride: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (98.9%)

安全データ

F: 10-19-21
wgk: 1
ridadr: UN 3265 8/PG 2
hs_code: 29163900
risk_code: 34
化審法: (3)-62, (3)-1409
消防法: 危-4-3-III
hazard_code: C
safety_code: 26-27-36/37/39-45
hazard_class: 8
packing_group: II
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 2 件

使用2,6-Dichlorobenzoyl chloride acts as an important intermediate in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs. It is employed in the substrate activity screening method for the rapid development of novel substrates and their conversion into non-peptidic inhibitors of Cys and Ser proteases. It is also used in the preparation of 1-acyliridoles and (-)-aspicilin. In addition to this, it undergoes esterification of (fluoren-9-ylmethoxy)carbonyl (Fmoc)-amino acids to 4-alkoxybenzyl alcohol polystyrene.

一般的な説明2,6-Dichlorobenzoyl chloride participates in esterification of (fluoren-9-ylmethoxy)carbonyl (Fmoc)-amino acids to 4-alkoxybenzyl alcohol polystyrene.

調製方法

純化方法Reflux the acid chloride for 2hours with excess of acetyl chloride (3 volumes), distil off AcCl followed by the benzoyl chloride. Store it away from moisture. It is an IRRITANT.[Beilstein 9 III 1377.]