Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate (HCID 2758844)

이름 및 식별자

우선 이름: Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate
IUPAC: ethyl 3-(4-fluorophenyl)-3-oxopropanoate
영어명: Ethyl 3-(4-fluorophenyl)-3-oxopropanoate
분자식: C11H11FO3
분자량: 210.2

이름 및 동의어

Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate1999-00-4DTXSID20374518RefChem:594684DTXCID00325548606-415-9Ethyl 4-fluorobenzoylacetateEthyl (4-fluorobenzoyl)acetate4-Fluorobenzoylacetic acid ethyl esterMFCD03093631BENZENEPROPANOIC ACID, 4-FLUORO-BETA-OXO-, ETHYL ESTERethyl 3-(4-fluorophenyl)-3-oxo-propanoate

이름 더 보기

(4-Fluorobenzoyl)AcetateEthyl-4-FluorobenzoyalAcetateEthyl(4-Fluorobenzoyl)acetate>3-(4'-Fluorophenyl)-3-oxopropanoateEthyl (4-fluorobenzoyl)acetate, 99%Ethyl (4-Fluorobenzoyl)acetate, 96%+Ethyl (4-Fluorobenzoyl)acetate, >=97%Ethyl 4-fluoro-β-oxobenzenepropanoate

ETHYL (P-FLUOROBENZOYL)ACETATECHEMBL5287002ETHYL 3-(4-FLUOROPHENYL)-3-OXOPROPIONATEETHYL 3-(4'-FLUOROPHENYL)-3-OXOPROPANOATEETHYL 4'-FLUOROBENZOYLACETATE(P-FLUOROBENZOYL)ACETIC ACID ETHYL ESTER(4-Fluorobenzoyl)acetic Acid Ethyl Ester3-(4-FLUORO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER

데이터베이스 식별자

CAS: 1999-00-4
PubChem CID: 2758844
DTXSID: DTXSID20374518
ChEMBL: CHEMBL5287002
EC Number: 606-415-9
Nikkaji: J31.453F

물성

구조 계산 물성

XLogP: 2
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 15
형식 전하: 0
복잡도: 232

물리화학적 성질

녹는점: 117 · 117-120℃
끓는 점: 117 · 117-120 °C(lit.)
밀도: 1.174 g/mL · 1.174 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.5040(lit.)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
산도 계수 (pKa): 9.82 · 9.82±0.25(Predicted)
Specific Gravity: 1.19 · 1.19
색상: 무색 내지 거의 무색
InChI: InChI=1S/C11H11FO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKey: SJUXLKYJKQBZLM-UHFFFAOYSA-N
SMILES: C1(=CC=C(F)C=C1)C(=O)CC(=O)OCC

화학적 성질

Colorless liquid

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 29183000
hazard_code: Xi
safety_code: 24/25
위험 참고 사항: Irritant
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도Reactant used as a precursor in:Condensation reactions with diamines via C-C bond cleavage for synthesis of benzimidazoles and perimidines for possible use as antimalarial treatmentsBase-promoted domino Michael addition / cyclization / elimination reactions for synthesis of hydroxybenzophenonesOxidative cross-coupling with indoles via dioxygen activationCyclization of keto esters for synthesis of pyronesLewis base catalyzed hydrosilylation for synthesis of α-acetoxy β-amino acid derivativesConia-ene reactions for synthesis of methylenecyclopentane derivatives

일반 설명Ethyl (4-fluorobenzoyl)acetate on condensation with benzofurazan oxide yields 2-(carboethoxy)-3-(4′-fluoro)phenylquinoxaline1,4-dioxide.