CAS 50893-53-3 1-Chloroethyl chloroformate (HCID 521305)

기본 정보

CAS: 50893-53-3
표준 SMILES: CC(Cl)OC(=O)Cl
InChIKey: QOPVNWQGBQYBBP-UHFFFAOYSA-N
분자식: C3H4Cl2O2
평균 분자량: 142.97 g/mol
단동위원소 질량: 141.95883473

이름 및 식별자

우선 이름: 1-Chloroethyl chloroformate
IUPAC: 1-chloroethyl carbonochloridate
현지명: 클로로포름산-1-클로로에틸에스테르
영어명: 1-Chloroethyl chloroformate
분자식: C3H4Cl2O2
분자량: 142.97

이름 및 동의어

1-Chloroethyl chloroformate50893-53-3alpha-Chloroethyl chloroformate.alpha.-Chloroethyl chloroformateEINECS 256-834-2QOPVNWQGBQYBBP-UHFFFAOYSA-RefChem:75448UN2742256-834-2InChI=1/C3H4Cl2O2/c1-2(4)7-3(5)6/h2H,1H3QOPVNWQGBQYBBP-UHFFFAOYSA-N1-chloroethyl carbonochloridate

이름 더 보기

클로로포름산-1-클로로에틸에스테르1-클로로에틸 클로로폼에이트α-Chloroethyl ChloroformateRELU-012Chloroethyl 1-chloroformatea-Chloroethoxycarbonyl chloride1-ChL1-Chlorethylchlorformiat

Chloroformic Acid 1-Chloroethyl EsterCarbonochloridic acid, 1-chloroethyl ester1-CHLOROETHYLCHLOROFORMATEMFCD00000647ACE-Cl1-chlorocarbonyloxy-1-chloroethanea-chloroethyl chloroformate1-Chloro ethyl chloroformate

데이터베이스 식별자

CAS: 50893-53-3
PubChem CID: 521305
DTXSID: DTXSID70965132
UNII: 2L3UG3R4FD
EC Number: 256-834-2
Nikkaji: J195.876C

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 7
형식 전하: 0
복잡도: 73.3

실험 및 물리화학적 성질

Chemical ClassesToxic Gases & Vapors -> Acid Halides

Vapor Pressure18.0 [mmHg]

Physical DescriptionColorless liquid with a pungent odor; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: -65 °C · -65°C
끓는 점: 118 · 118-119 °C (lit.)
밀도: 1.325 g/mL · 1.325 g/mL at 25 °C (lit.)
증기압: 3.25 psi · 3.25 psi ( 20 °C)
굴절률: 20 · n20/D 1.422(lit.)
인화점: 105 °F · 105 °F
저장 조건: 2 · 2-8°C
용해도: 대부분의 유기용매와 섞일 수 있습니다.
물리적 상태: 액체
색상: 무색의
BRN: 1747601 · 1747601
안정성: 흡습성, 수분 민감성
InChI: 1S/C3H4Cl2O2/c1-2(4)7-3(5)6/h2H,1H3
InChIKey: QOPVNWQGBQYBBP-UHFFFAOYSA-N

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P320, P321, P330, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 57 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Carbonochloridic acid, 1-chloroethyl ester

Status: Active Update: 24-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25301

1-Chloroethyl chloroformate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health

Hazards SummaryReacts with water; Causes burns and lachrymation; Harmful by ingestion; Toxic by inhalation; [Alfa Aesar MSDS] See CHLOROFORMATES.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 및 보호

Exposure Control and Personal Protection · 1건

TIH (Toxic Inhalation Hazard) - Term used to describe gases and volatile liquids that are toxic when inhaled. Some are TIH materials themselves, e.g., chlorine, and some release TIH gases when spilled in water, e.g., chlorosilanes. [ERG 2016].

독성 정보

화학 및 산업

응용 분야 · 1건

용도1-Chloroethyl chloroformate was used:for N-demethylation reaction during determination of multiple drugs of abuse in biological fluids using capillary electrophoresis with native fluorescence and laser-induced fluorescence detectionas catalyst in chemoselective desilylation of silyl-protected alcoholsas reagent in N-demethylation of tertiary amines to produce drug metabolite reference material for forensic toxicological applicationsas reagent to cleave benzhydryl groups from amines

제조 방법

1-Chloroethyl chloroformate is obtained by stirring phosgene and acetaldehyde in the presence of benzyltributylammonium chloride, followed by distillation (96% yield).