3-(4-클로로-페닐)-3-옥소-프로피온산에틸에스테르

Ethyl 3-(4-chlorophenyl)-3-oxopropanoate

HCID 101336CAS 2881-63-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)CC(=O)c1ccc(Cl)cc1
InChIKey: DGCZHKABHPDNCC-UHFFFAOYSA-N
분자식: C11H11ClO3
평균 분자량: 226.65 g/mol
단동위원소 질량: 226.0396719

이름 및 식별자

우선 이름: Ethyl 3-(4-chlorophenyl)-3-oxopropanoate
IUPAC: ethyl 3-(4-chlorophenyl)-3-oxopropanoate
현지명: 3-(4-클로로-페닐)-3-옥소-프로피온산에틸에스테르
영어명: 3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester
분자식: C11H11ClO3
분자량: 226.66

이름 및 동의어

Ethyl 3-(4-chlorophenyl)-3-oxopropanoateRefChem:594679673-425-82881-63-2Ethyl 3-(4-chlorophenyl)-3-oxo-propionateEthyl (4-chlorobenzoyl)acetateBenzenepropanoic acid, 4-chloro-beta-oxo-, ethyl ester3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl esterMFCD00018713Ethyl 3-(4-chlorophenyl)-3-oxopropionateEthyl 3-Oxo-3-(4-chlorophenyl)propionateNSC-406743

이름 더 보기

3-(4-클로로-페닐)-3-옥소-프로피온산에틸에스테르NSC 406743Ethyl (4-chlorobenzoyl)acetate, >=97%Ethyl 4-chloro-β-oxobenzenepropanoate2-[(4-chlorophenyl)-oxomethyl]butanoateBenzenepropanoicacid,4-chloro-β-oxo-,ethylester3-Oxo-3-(4-chlorophenyl)propionic Acid Ethyl Ester

3-(4-chlorophenyl)-3-oxo-propionic acid ethyl esterBenzenepropanoic acid, 4-chloro-|A-oxo-, ethyl esterethyl 3-(4-chlorophenyl)-3-oxo-propanoateNSC406743Ethyl3-(4-chlorophenyl)-3-oxo-propionateAI3-05833ethyl chlorobenzoyl acetateM6EC2D6ZXZ

데이터베이스 식별자

CAS: 2881-63-2
PubChem CID: 101336
DTXSID: DTXSID20183001
ChEMBL: CHEMBL5273310
UNII: M6EC2D6ZXZ
EC Number: 673-425-8
Nikkaji: J524.319J

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: 232

물리화학적 성질

녹는점: 38 °C · 38 °C(Solv: ethanol (64-17-5))
끓는 점: 268 · 268-269 °C(lit.)
밀도: 1.218 g/mL · 1.218 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.5500(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 아세톤에 용해됨
물리적 상태: powder to lump
산도 계수 (pKa): 9.56 · 9.56±0.25(Predicted)
색상: White to Orange to Green
InChI: InChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKey: DGCZHKABHPDNCC-UHFFFAOYSA-N
SMILES: C1(C=CC(Cl)=CC=1)C(=O)CC(=O)OCC

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.