에틸2-(에톡시메틸렌)-4,4,4-트리플루오로아세토아세테이트

Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoate

HCID 4685753

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 571-55-1
표준 SMILES: CCOC=C(C(=O)OCC)C(=O)C(F)(F)F
InChIKey: XNGGOXOLHQANRB-UHFFFAOYSA-N
분자식: C9H11F3O4
평균 분자량: 240.18 g/mol
단동위원소 질량: 240.06094349

이름 및 식별자

우선 이름: Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoate
IUPAC: ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
현지명: 에틸2-(에톡시메틸렌)-4,4,4-트리플루오로아세토아세테이트
영어명: Ethyl 2-(ethoxymethylene)-4,4,4-trifluoroacetoacetate
분자식: C9H11F3O4
분자량: 240.18

이름 및 동의어

571-55-1ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoateDTXSID601199131Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoateRefChem:593993DTXCID501630342611-474-9ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrateethyl 2-ethoxymethylene-4,4,4-trifluoro-3-oxobutyrateMFCD00052716Ethyl 2-(ethoxymethylene)-4,4,4-trifluoroacetoacetateC9H11F3O4

이름 더 보기

에틸2-(에톡시메틸렌)-4,4,4-트리플루오로아세토아세테이트Ethyl (E)-2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutanoateEthyl 2-(ethoxymethylene)-4,4,4-ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobuETHYL ETHOXYMETHYLENE-3-OXO-4,4,4-TRIFLUOROBUTYRATEEthyl 3-ethoxy-2-(2,2,2-trifluoroacetyl)acrylate, Tech.

SCHEMBL215091SY035639ethyl 2-ethoxymethylene-4,4,4-trifluoroacetoacetateethyl 3-ethoxy-2-(trifluoroacetyl)acrylateE1087ethyl (ethoxymethylidene)trifluoroacetoacetateethyl 3-ethoxy-2-(2,2,2-trifluoroacetyl)acrylateButanoic acid, 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxo-, ethyl ester

데이터베이스 식별자

CAS: 571-55-1
PubChem CID: 4685753
DTXSID: DTXSID601199131
EC Number: 611-474-9

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 7
회전 가능 결합 수: 6
무거운 원자 수: 16
형식 전하: 0
복잡도: 294

물리화학적 성질

끓는 점: 80 · 80-82 °C1 mm Hg(lit.)
밀도: 1.235 g/mL · 1.235 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.429(lit.)
인화점: 220 °F · 220 °F
저장 조건: 2 · 2-8°C
물리적 상태: 투명한 액체
색상: Light orange to Yellow to Green
Specific Gravity: 1.239 · 1.239
InChI: InChI=1S/C9H11F3O4/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12/h5H,3-4H2,1-2H3
InChIKey: XNGGOXOLHQANRB-WAYWQWQTSA-N
SMILES: C(OCC)(=O)C(=COCC)C(=O)C(F)(F)F

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302+H312+H332 (10%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (10%)

안전 데이터

wgk: 3
HS 번호: 29171900
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-23
위험 등급: IRRITANT
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate may be employed as a starting reagent for the synthesis of 1-methyl-3-trifluoromethyl-1H-pyrazole-4- carboxylic acid.

일반 설명Ethyl 2-(ethoxymethylene)-4,4,4-trifluoro-3-oxobutyrate has been reported to participate in the microwave-assisted synthesis of ethyl 1-[4-(2,3,3-trichloroacrylamido)phenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate.