Ethyl 3-chloro-3-oxopropionate (HCID 118931)

이름 및 식별자

우선 이름: Ethyl 3-chloro-3-oxopropionate
IUPAC: ethyl 3-chloro-3-oxopropanoate
현지명: 에틸말로닐염화물
영어명: Ethyl malonyl chloride
분자식: C5H7ClO3
분자량: 150.56

이름 및 동의어

36239-09-5ethyl 3-chloro-3-oxopropanoateEthyl 3-chloro-3-oxopropionatePropanoic acid, 3-chloro-3-oxo-, ethyl ester6TYB4UU3RUEINECS 252-934-53-chloro-3-oxopropanoic acid ethyl esterDTXSID80189786RefChem:138683DTXCID40112277252-934-5InChI=1/C5H7ClO3/c1-2-9-5(8)3-4(6)7/h2-3H2,1H

이름 더 보기

에틸말로닐염화물에틸 말론일 클로라이드에틸말로닐클로라이드ethyl chlorocarbonylacetateEthyl 3-oxo-3-chloropropanoateAURORA KA-3051Ethyl Maloriyl ChlorideEthylMalonylChloride>Tofacitinib Impurity 153Ethylmalonylchloride,95%Ethylmalonoyl dichloride

Ethyl malonyl chlorideEthyl chloroformylacetateEthyl MalonylchlorideMFCD00000736ethyl 3-chloro-3-oxo-propanoateethyl 2-(chlorocarbonyl)acetate(Chloroformyl)acetic Acid Ethyl EsterCarbethoxyacetyl chloride

데이터베이스 식별자

CAS: 36239-09-5
PubChem CID: 118931
DTXSID: DTXSID80189786
UNII: 6TYB4UU3RU
EC Number: 252-934-5
Nikkaji: J148.007C

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 9
형식 전하: 0
복잡도: 121

물리화학적 성질

끓는 점: 79 · 79-80 °C25 mm Hg(lit.)
밀도: 1.196 g/mL · 1.196 g/mL at 20 °C
굴절률: 20 · n20/D 1.429(lit.)
인화점: 154 °F · 154 °F
저장 조건: 2 · 2-8°C
용해도: Chloroform (Soluble), DMSO (Sparingly), Ethyl Acetate (Slightly)
물리적 상태: 액체
산도 계수 (pKa): 9.35 · 9.35±0.46(Predicted)
Specific Gravity: 1.176 · 1.176
색상: 투명한 노란색에서 갈색까지
수용성: 물과 반응
BRN: 636215 · 636215
안정성: 흡습성, 수분 민감성
InChI: 1S/C5H7ClO3/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3
InChIKey: KWFADUNOPOSMIJ-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(Cl)=O
NIST: Ethyl malonyl chloride(36239-09-5)

화학적 성질

clear yellow to brown liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): 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 55 reports by companies from 7 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 25-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20725

Propanoic acid, 3-chloro-3-oxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

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

안전 데이터

wgk: 3
ridadr: UN 3265 8/PG 3
HS 번호: 29171900
risk_code: 14-34
hazard_code: C
safety_code: 7-26-36/37/39-45-36/39
포장분류: II
위험 등급: 8
F 고인화성물질: 10-21
위험 참고 사항: Corrosive
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 2건

용도Ethyl malonyl chloride is used in the syntheses of methanofullerodendimers and 3-pyrrolin-2-ones. It plays a vital role in the preparation of 3,5-disubstituted 1,2,4-oxadiazole derivatives, which are potential peptidomimetic building blocks. It is a versatile acylating agent for propargyl alcohols, hydrazines and amines.

일반 설명Ethyl malonyl chloride is a versatile acylating agent for propargyl alcohols, hydrazines and amines.