알릴클로로옥소아세트산

Allyl chlorooxoacetate

HCID 3018516CAS 74503-07-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C=CCOC(=O)C(=O)Cl
InChIKey: HNOLIWBAJVIBOU-UHFFFAOYSA-N
분자식: C5H5ClO3
평균 분자량: 148.54 g/mol
단동위원소 질량: 147.9927217

이름 및 식별자

우선 이름: Allyl chlorooxoacetate
IUPAC: prop-2-enyl 2-chloro-2-oxoacetate
현지명: 알릴클로로옥소아세트산
영어명: allyl chlorooxoacetate
분자식: C5H5ClO3
분자량: 148.54

이름 및 동의어

Allyl chlorooxoacetateEINECS 277-900-7RefChem:554852277-900-774503-07-4allyl 2-chloro-2-oxoacetateprop-2-enyl 2-chloro-2-oxoacetateAcetic acid,2-chloro-2-oxo-, 2-propen-1-yl esterallyl oxalyl chlorideMFCD08274650allyloxyoxalyl chlorideProp-2-en-1-yl chloro(oxo)acetate

이름 더 보기

알릴클로로옥소아세트산Allyl oxalyl chloride 97%acylchloroenepropyl esterOxaloyl chloride allyl ester2-Propen-1-yloxy chloroacetateOxochloroacetic acid allyl esterOxalic acid monoallyl ester chloride

Acetic acid, 2-chloro-2-oxo-, 2-propen-1-yl esterAS-75986CTK5D9969allyl oxalochlorideAMY22116allyl chloroglyoxylateFT-0705370Allyl oxalyl chloride, 97%

데이터베이스 식별자

CAS: 74503-07-4
PubChem CID: 3018516
DTXSID: DTXSID90996004
EC Number: 277-900-7
Nikkaji: J349.414D

물성

구조 계산 물성

XLogP: 1.7
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: 141

물리화학적 성질

끓는 점: 50 · 50-51 °C(Press: 12 Torr)
밀도: 1.213 g/mLat · 1.213g/mLat 25℃
굴절률: 20 · n20/D 1.443
인화점: 56 °C · 56°C
물리적 상태: liquid
InChI: InChI=1S/C5H5ClO3/c1-2-3-9-5(8)4(6)7/h2H,1,3H2
InChIKey: HNOLIWBAJVIBOU-UHFFFAOYSA-N
SMILES: C(OCC=C)(=O)C(Cl)=O

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, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P330, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

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

안전 데이터

wgk: 3
ridadr: UN 2920 3(8) / PGII
risk_code: 22-34
hazard_code: C
safety_code: 26-36/37/39-45
Hazard Classifications: Acute Tox. 4 OralFlam. Liq. 3Skin Corr. 1B
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 1건

개요Allyl chlorooxoacetate is a pharmaceutical intermediate compound for the preparation of Sulopenem, which is an orally active parenteral penem antibiotic used for the treatment of urinary tract infections and intra-abdominal infections caused by multi-drug resistance.