3-(2-클로로-페닐)-3-옥소-프로피온산에틸에스테르

Ethyl (2-chlorobenzoyl)acetate

HCID 292405

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 19112-35-7
표준 SMILES: CCOC(=O)CC(=O)c1ccccc1Cl
InChIKey: DLFBNTUSDQSFOF-UHFFFAOYSA-N
분자식: C11H11ClO3
평균 분자량: 226.65 g/mol
단동위원소 질량: 226.03967189

이름 및 식별자

우선 이름: Ethyl (2-chlorobenzoyl)acetate
IUPAC: ethyl 3-(2-chlorophenyl)-3-oxopropanoate
현지명: 3-(2-클로로-페닐)-3-옥소-프로피온산에틸에스테르
영어명: 3-(2-Chloro-phenyl)-3-oxo-propionic acid ethyl ester
분자식: C11H11ClO3
분자량: 226.66

이름 및 동의어

Ethyl (2-chlorobenzoyl)acetate19112-35-7ethyl 3-(2-chlorophenyl)-3-oxopropanoateMFCD034248113-(2-chloro-phenyl)-3-oxo-propionic acid ethyl esterNSC 158136Benzenepropanoic acid, 2-chloro-beta-oxo-, ethyl esterBenzenepropanoic acid, 2-chloro-|A-oxo-, ethyl esterEthyl (o-chlorobenzoyl)acetateNSC158136Benzonatate Impurity 26ehtyl o-chlorobenzoylacetate

이름 더 보기

3-(2-클로로-페닐)-3-옥소-프로피온산에틸에스테르Fenbufen Impurity 14Ethyl (2-chlorobenzoyl)acetate >=95%Ethyl 2-chloro-β-oxobenzenepropanoateEthyl 3-(2-Chlorophenyl)-3-oxopropionateETHYL 3-(2-CHLORO-PHENYL)-3-OXOPROPANOATEBenzenepropanoic acid, 2-chloro-β-oxo-, ethyl ester

ethyl o-chlorobenzoylacetateEthyl(2-chlorobenzoyl)acetateSCHEMBL9520913-(2-chlorophenyl)-3-oxopropionic acid ethyl esterSCHEMBL31388564DTXSID30303394DLFBNTUSDQSFOF-UHFFFAOYSA-NAB2834

데이터베이스 식별자

CAS: 19112-35-7
PubChem CID: 292405
DTXSID: DTXSID30303394
EC Number: 606-229-8
Nikkaji: J1.239.601E

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 15
형식 전하: 0
복잡도: 240

물리화학적 성질

끓는 점: 221 · 221-222 °C (lit.)
밀도: 1.206 g/mL · 1.206 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.540(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 9.85 · 9.85±0.46(Predicted)
InChI: 1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3
InChIKey: DLFBNTUSDQSFOF-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(=O)c1ccccc1Cl

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도Reactant for:Cerium ammonium nitrate-mediated oxidative couplingHydrosilylation reactionsPreparation of diaryl-substituted pyrazoles as potent CCR2 receptor antagonistsPreparation of potential herbicidal agentsRuthenium-catalyzed asymmetric hydrogenation