3-OXO-3-(4-트리플루오로메틸페닐)프로피온산에틸에스테르

Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate

HCID 2760281CAS 106263-53-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)CC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HVHVSJPSNQIPEM-UHFFFAOYSA-N
분자식: C12H11F3O3
평균 분자량: 260.21 g/mol
단동위원소 질량: 260.06602869

이름 및 식별자

우선 이름: Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate
IUPAC: ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
현지명: 3-OXO-3-(4-트리플루오로메틸페닐)프로피온산에틸에스테르
영어명: 3-Oxo-3-(4-trifluoromethylphenyl)propionic acid ethyl ester
분자식: C12H11F3O3
분자량: 260.21

이름 및 동의어

106263-53-0Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoateethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoateDTXSID70375095RefChem:1084873DTXCID30326124Ethyl (4-trifluoromethylbenzoyl)acetate3-OXO-3-(4-TRIFLUOROMETHYLPHENYL)PROPIONIC ACID ETHYL ESTERMFCD03424818Ethyl 4-(trifluoromethyl)benzoylacetateAKOS005064019AC-7085

이름 더 보기

3-OXO-3-(4-트리플루오로메틸페닐)프로피온산에틸에스테르Ethyl β-oxo-4-(trifluoromethyl)benzenepropanoateEthyl 3-(4-trifluoromethylphenyl)-3-oxopropionateEthyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoatETHYL Β-OXO-4-(TRIFLUOROMETHYL)-BENZENEPROPANOIC ACIDethyl β-oxo-4-(trifluoromethyl)-benzenepropanoic acid3-Oxo-3-(4-trifluoromethylphenyl)propanoic acid ethyl ester

SY003913ethyl 2-[4-(trifluoromethyl)benzoyl]acetateAM685Ethyl [4-(trifluoromethyl)benzoyl]acetateethyl 3-(4-trifluoromethyl-phenyl)-3-oxopropanoateSCHEMBL1349394SBB102279CS-W010149

데이터베이스 식별자

CAS: 106263-53-0
PubChem CID: 2760281
DTXSID: DTXSID70375095
Nikkaji: J2.267.606G

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 5
무거운 원자 수: 18
형식 전하: 0
복잡도: 304

물리화학적 성질

끓는 점: 248 · 248-249 °C(lit.)
밀도: 1.27 g/mL · 1.270 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.4880(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 액체
산도 계수 (pKa): 9.09 · 9.09±0.25(Predicted)
색상: 연노랑
InChI: 1S/C12H11F3O3/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3
InChIKey: HVHVSJPSNQIPEM-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(=O)c1ccc(cc1)C(F)(F)F

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 2918300090
hazard_code: F
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도Reactant for:In-catalyzed cycloisomerizationChiral Lewis base-catalyzed stereoselective reduction with trichlorosilane and waterGuanidine-catalyzed enantioselective Michael reactionsTransesterification reactionsIntermolecular coupling reactions