Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester

HCID 13281CAS 838-57-3

기본 정보

표준 SMILES: CCOC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: NGRXSVFCLHVGKU-UHFFFAOYSA-N
분자식: C11H11NO5
평균 분자량: 237.21 g/mol
단동위원소 질량: 237.06372245

이름 및 식별자

우선 이름: Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester
IUPAC: ethyl 3-(4-nitrophenyl)-3-oxopropanoate
영어명: Ethyl 4-nitrobenzoylacetate
분자식: C11H11NO5
분자량: 237.21

이름 및 동의어

Ethyl 4-nitrobenzoylacetateBenzenepropanoic acid, 4-nitro-beta-oxo-, ethyl esterBenzenepropanoic acid, 4-nitro-.beta.-oxo-, ethyl esterDTXSID9061201RefChem:563632DTXCID8048369212-656-7838-57-3ethyl 3-(4-nitrophenyl)-3-oxopropanoateethyl 3-oxo-3-(4-nitrophenyl)propanoateEthyl (p-nitrobenzoyl)acetate(4-Nitrobenzoyl)acetic acid ethyl ester

이름 더 보기

AKOS BC-0951Avacopan Impurity 5LABOTEST-BB LT00847933ETHYL 4-NITROBENZOYLACEETHYL 4-NITROBENZOYLACETATEthyl4-Nitrobenzoylacetate>

Ethyl (4-nitrobenzoyl)acetate(p-Nitrobenzoyl)acetic acid ethyl esterMFCD00007357Ethyl 4-nitro-beta-oxobenzenepropanoateETHYL p-NITROBENZOYLACETATEEINECS 212-656-7NSC 62134BRN 1124763

데이터베이스 식별자

CAS: 838-57-3
PubChem CID: 13281
DTXSID: DTXSID9061201
ChEMBL: CHEMBL5280614
UNII: E9KY7LH3TA
EC Number: 212-656-7
Nikkaji: J169.153H

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 89.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 17
형식 전하: 0
복잡도: 301

물리화학적 성질

녹는점: 67 · 67-71 °C
끓는 점: 379.74 °C · 379.74°C (rough estimate)
밀도: 1.335 · 1.3350 (rough estimate)
굴절률: 1.53 · 1.5300 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 8.7 · 8.70±0.25(Predicted)
색상: White to Light yellow to Light orange
BRN: 1124763 · 1124763
InChI: InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3
InChIKey: NGRXSVFCLHVGKU-UHFFFAOYSA-N
SMILES: C1(C=CC([N+]([O-])=O)=CC=1)C(=O)CC(=O)OCC
EPA: 4 · Benzenepropanoic acid, 4-nitro-.beta.-oxo-, ethyl ester (838-57-3)

화학적 성질

yellow fine crystalline powder

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: 2
tsca: TSCA listed
rtecs: AJ1073500
HS 번호: 29183000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-36/37-26
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzenepropanoic acid, 4-nitro-.beta.-oxo-, ethyl ester: INACTIVE

응용 분야 · 1건

개요Ethyl 4-nitrobenzoylacetate is an important chemical reagent, serving as an organic synthesis raw material or pharmaceutical intermediate compound. For instance, ethyl 4-nitrobenzoylacetate can react with 4-azidoquinoline to prepare 1-[quinolyl(4)]-1,2,3-triazoles possessing anti-inflammatory and analgesic properties. It can also be used in asymmetric condensation reactions to synthesise pyridine-thione compounds exhibiting antioxidant and hepatoprotective activities.