CAS 39562-16-8 Ethyl 2-(3-nitrobenzylidene)-3-oxobutanoate (HCID 367507)

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 39562-16-8
표준 SMILES: CCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(C)=O
InChIKey: YOPMSDPIOQUWFE-UHFFFAOYSA-N
분자식: C13H13NO5
평균 분자량: 263.25 g/mol
단동위원소 질량: 263.07937252

개요

See also: Ethyl 2-(3-nitrobenzylidene)acetoacetate (annotation moved to) ... View More ...

이름 및 식별자

우선 이름: Ethyl 2-(3-nitrobenzylidene)-3-oxobutanoate
IUPAC: ethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
영어명: Ethyl 2-acetyl-3-(3-nitrophenyl)propenoate
분자식: C13H13NO5
분자량: 263.25

이름 및 동의어

ethyl 2-(3-nitrobenzylidene)-3-oxobutanoateethyl 2-acetyl-3-(3-nitrophenyl)propenoate39562-16-8ethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoateSCHEMBL6137191SCHEMBL29419555DTXSID00865959ethyl 3-nitro-alpha-acetylcinnamateEthyl alpha-Acetyl-3-nitrocinnamateAKOS030255167ethyl 2-acetyl-3-(3-nitrophenyl)acrylateDB-370202

이름 더 보기

Ethyl 2-(3-nitrobenzylidene)-3-oxobutyrateNSC 6373072-ACETYL-3-(3-3-NITROBENZYLIDENEETHYLESTER2-(m-nitrobenzylidene)acetoacetateEthyl 3-nitrobenzylideneacetoacetateEthyl 2-(3-nitrobenzyl)-3-oxobutanoateEthyl -aceto-(m-nitrobenzylidene)acetate2-(3-Nitrobenzyliden)acetessigsaeure-ethylester

NS00077928ethyl 2-(3-nitrophenylmethylene)-3-oxobutanoate2-(3-nitrobenzylidene)-acetoacetic acid ethyl ester2-acetyl-3-(3-nitro-phenyl)-acrylic acid ethyl ester2-[(3-nitrophenyl)methylene]-3-oxobutanoic acid, ethyl ester

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 89.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 19
형식 전하: 0
복잡도: 396

물리화학적 성질

녹는점: 160 ℃ · 160℃ (ethanol )
끓는 점: 399.2 · 399.2±32.0 °C(Predicted)
밀도: 1.261 · 1.261±0.06 g/cm3(Predicted)
저장 조건: Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
색상: 옅은 노랑

안전 및 규제

안전 데이터

risk_code: 41-43-52/53
hazard_code: Xi
safety_code: 24-26-37/39-61

화학 및 산업

응용 분야

용도Ethyl 3-Nitrobenzylideneacetoacetate is an intermediate in synthesizing 5-Ethyl-demethyl Lercanidipine (E913200), which is an impurity of Lercanidipine (L179000), a dihydropyridine calcium channel blocker.