Diethyl chloromalonate (HCID 84182)

이름 및 식별자

우선 이름: Diethyl chloromalonate
IUPAC: diethyl 2-chloropropanedioate
영어명: Diethyl chloromalonate
분자식: C7H11ClO4
분자량: 194.61

이름 및 동의어

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

이름 더 보기

RARECHEM AL BI 0643Diethyl chloromaloteBosentan Impurity 16Chloro di-Ethyl esterα-Chlorodiethylmalonate

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 12
형식 전하: 0
복잡도: 151

실험 및 물리화학적 성질

SpringerMaterials PropertiesDiamagnetic susceptibility

물리화학적 성질

끓는 점: 279.11 °C · 279.11°C (rough estimate)
밀도: 1.204 g/mL · 1.204 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.432(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 액체
산도 계수 (pKa): 9.07 · 9.07±0.46(Predicted)
색상: 무색의
Specific Gravity: 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
EPA: 2 · Propanedioic acid, 2-chloro-, 1,3-diethyl ester (14064-10-9)

화학적 성질

Clear Colourless Liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 2건

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%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
HS 번호: 29171990
risk_code: 34-36/37
hazard_code: C
safety_code: 26-27-28-36/37/39-45
포장분류: III
위험 등급: 8
Hazard Classifications: Aquatic Acute 1Eye Dam. 1Skin Corr. 1BSTOT SE 3
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

용도 및 제조

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

응용 분야 · 2건

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

일반 설명Diethyl 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.