에틸 4,4,4-트리플로로아세토아세테이트

에틸4,4,4-트리플로로아세토아세테이트 · ETHYL 4,4,4-TRIFLUORO-3-OXOBUTANOATE · ETHYL TRIFLUOROACETOACETATE · ETFAA · ETHYL 3-OXO-4,4,4-TRIFLUOROACETOACETATE · 4,4,4-trifL · AKOS B020306 · uoroacetoacetate

https://huagongshe.com/ko/chemical/67793

식별자 및 물리적 특성

CAS No.	372-31-6
분자식	C6H7F3O3
평균 분자량	184.11 g/mol
단동위원소 질량	184.03472874 g/mol
SMILES	CCOC(=O)CC(=O)C(F)(F)F
InChIKey	OCJKUQIPRNZDTK-UHFFFAOYSA-N
PubChem CID	67793
ChEMBL	CHEMBL152164
EC No.	206-750-7
DTXSID	DTXSID5059905
현지명	에틸 4,4,4-트리플로로아세토아세테이트

화학 및 물리적 성질

XLogP	1.4
극성 표면적	43.4
수소 결합 공여자 수	0
수소 결합 수용자 수	6
회전 가능 결합 수	4
무거운 원자 수	12
형식 전하	0
복잡도	185
물질 분류	Other Classes -> Halogenated Esters
PFAS	PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds
SpringerMaterials Properties	Optical coefficient
증기압	6.0 [mmHg]8hPa at 20℃
Physical Description	LiquidColorless liquid[Alfa Aesar MSDS]
녹는점	-39 °C
끓는 점	129-130 °C(lit.)
밀도	1.259 g/mL at 25 °C(lit.)
굴절률	n20/D 1.375(lit.)
인화점	84 °F
저장 조건	Sealed in dry,Room Temperature
용해도	10g/L
물리적 상태	액체
pKa(산도 계수)	7.76±0.10(Predicted)
색상	무색투명~미황색
비중	1.259 (20/4℃)
pH	6.2 (10g/l, H2O, 20℃)
용해도	10g/L(20℃)
BRN	608353
InChI	1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
InChIKey	OCJKUQIPRNZDTK-UHFFFAOYSA-N
SMILES	CCOC(=O)CC(=O)C(F)(F)F
NIST	Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester(372-31-6)
EPA	Ethyl 4,4,4-trifluoroacetoacetate (372-31-6)

화학적 성질

Clear liquid

안전 및 규제

GHS 분류	WarningH226 (99.5%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P270, P273, P280, P301+P317, P302+P352, P303+P361+P353, P321, P330, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 222 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Cease Manufacture Update: 11-01-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/12161Ethyl 4,4,4-trifluoroacetoacetate: Does not have an individual approval but may be used under an appropriate group standard
유해성 요약	An irritantToxic by ingestion[Alfa Aesar MSDS] See Ethyl trifluoroacetate.
Hazard Classes and Categories	Flam. Liq. 3 (99.5%)
수질 위해 등급(WGK)	2
TSCA 등재 상태	TSCA listed
운송 번호(UN)	UN 3272 3/PG 3
관세 코드	29183000
위험 문구(R)	10-22-52/53
위험 표시	Xn,F,C,Xi
안전 문구(S)	61-16
포장분류	III
위험 등급	3Acute Tox. 4 OralAquatic Chronic 3Flam. Liq. 3
위험 참고 사항	Flammable/Corrosive
저장 분류	3 - Flammable liquids

용도

Ethyl 4,4,4-trifluoroacetoacetate is used in the synthesis of fluorinated 2-thiouracil analogs as antithyroid agents.