Diethyl chloromalonate (HCID 84182)

名称と識別子

優先名称: Diethyl chloromalonate
IUPAC: diethyl 2-chloropropanedioate
現地名: クロロマロン酸ジエチル
英語名: Diethyl chloromalonate
分子式: C7H11ClO4
分子量: 194.61

名称と別名

Diethyl chloromalonate14064-10-9Diethyl 2-chloromalonateEthyl chloromalonateEthylmonochloromalonatePropanedioic acid, chloro-, diethyl esterPropanedioic acid, 2-chloro-, 1,3-diethyl esterdiethyl chloropropanedioateChloromalonic acid, diethyl ester1,3-diethyl 2-chloropropanedioateMalonic acid, chloro-, diethyl esterchloromalonic acid diethyl ester

名称をさらに表示

2-クロロマロン酸ジエチルクロロマロン酸ジエチルジエチルクロロマロナート1,3-ジエチル 2-クロロプロパンジオアート塩化マロン酸ジエチルRARECHEM AL BI 0643Diethyl chloromaloteBosentan Impurity 16Chloro di-Ethyl esterα-Chlorodiethylmalonate

EINECS 237-913-0NSC 2279528Y5J45M964NSC-227952DIETHYL MONOCHLOROMALONATEDTXSID2022258EC 237-913-0.ALPHA.-CHLORODIETHYL MALONATE

データベース識別子

CAS: 14064-10-9
PubChem CID: 84182
DTXSID: DTXSID2022258
UNII: 8Y5J45M964
EC Number: 237-913-0
Nikkaji: J267D

物性

構造計算による物性

XLogP: 1.6
極性表面積: 52.6 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 6
重原子数: 12
形式電荷: 0
複雑度: 151

実験および物理化学的性質

SpringerMaterials PropertiesDiamagnetic susceptibility

物理化学的性質

沸点: 279.11 °C · 279.11°C (rough estimate)
比重(密度): 1.204 g/mL · 1.204 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.432(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: クロロホルム（微量）、酢酸エチル（微量）、メタノール（微量）
外見: 液体
酸解離定数(Pka): 9.07 · 9.07±0.46(Predicted)
色: 無色透明
比重: 1.204 · 1.204
InChI: InChI=1S/C7H11ClO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
InChIKey: WLWCQKMQYZFTDR-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(Cl)C(OCC)=O
LogP: 2.23 at · 2.23 at 40℃ and pH4-9
CAS データベース: 14064 · 14064-10-9(CAS DataBase Reference)
EPAの化学物質情報: 2 · Propanedioic acid, 2-chloro-, 1,3-diethyl ester (14064-10-9)

化学的性質

化学的特性Clear Colourless Liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (95.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Cease Manufacture Update: 21-02-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11740

Diethyl chloromalonate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (95.5%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 29171990
risk_code: 34-36/37
hazard_code: C
safety_code: 26-27-28-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Aquatic Acute 1Eye Dam. 1Skin Corr. 1BSTOT SE 3
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

General Manufacturing InformationPropanedioic acid, 2-chloro-, 1,3-diethyl ester: INACTIVE

応用分野 · 2 件

使用Diethyl chloromalonate is a compound used in the models of aquatic toxicity developed

一般的な説明Diethyl chloromalonate (Diethyl α-chloromalonate) is a 2-halo-1,3-dicarbonyl compound. It participates in K2CO3-catalyzed domino reactions (Michael alkylation, Mannich alkylation, and aldol alkylation) of salicylic aldehyde derivatives to afford functionalized 2,3-dihydrobenzofurans. It reacts with Cs2CO3 in the presence of elemental S8 or Sen to afford the corresponding diethyl thioxo- or selenoxomalonates, which can be trapped in situ with various 1,3-dienes.