Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Diethyl chloromalonate
Nsc 227952 · Einecs 237-913-0 · RARECHEM AL BI 0643 · Diethyl chloromalote · Ethyl chloromalonate · Bosentan Impurity 16 · Chloro di-Ethyl ester · DIETHYL CHLOROMALONATE
식별자 및 물리적 특성
| CAS No. | 14064-10-9 |
|---|---|
| 분자식 | C7H11ClO4 |
| 평균 분자량 | 194.61 g/mol |
| 단동위원소 질량 | 194.03458651 g/mol |
| SMILES | CCOC(=O)C(Cl)C(=O)OCC |
| InChIKey | WLWCQKMQYZFTDR-UHFFFAOYSA-N |
| PubChem CID | 84182 |
| EC No. | 237-913-0 |
| DTXSID | DTXSID2022258 |
화학 및 물리적 성질
| XLogP | 1.6 |
|---|---|
| 극성 표면적 | 52.6 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 151 |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| 끓는 점 | 279.11°C (rough estimate) |
| 밀도 | 1.204 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.432(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | Inert atmosphere,2-8°C |
| 용해도 | 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨) |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 9.07±0.46(Predicted) |
| 색상 | 무색의 |
| 비중 | 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(분배 계수) | 2.23 at 40℃ and pH4-9 |
| EPA | Propanedioic acid, 2-chloro-, 1,3-diethyl ester (14064-10-9) |
화학적 성질
Clear Colourless Liquid
안전 및 규제
| GHS 분류 | DangerH314 (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. |
|---|---|
| 규제 정보 | Status: Cease Manufacture Update: 21-02-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11740Diethyl chloromalonate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Corr. 1B (95.5%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 3265 8/PG 2 |
| 관세 코드 | 29171990 |
| 위험 문구(R) | 34-36/37 |
| 위험 표시 | C |
| 안전 문구(S) | 26-27-28-36/37/39-45 |
| 포장분류 | III |
| 위험 등급 | 8Aquatic Acute 1Eye Dam. 1Skin Corr. 1BSTOT SE 3 |
| 저장 분류 | 8A - Combustible corrosive hazardous materials |
용도
용도
Diethyl chloromalonate is a compound used in the models of aquatic toxicity developed
일반 설명
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.