에틸 4,4,4-트리플로로아세토아세테이트
Ethyl 4,4,4-trifluoroacetoacetate
기본 정보
- CAS
372-31-6- 표준 SMILES
CCOC(=O)CC(=O)C(F)(F)F- InChIKey
OCJKUQIPRNZDTK-UHFFFAOYSA-N- 분자식
- C6H7F3O3
- 평균 분자량
- 184.11 g/mol
- 단동위원소 질량
- 184.03472874
개요
structure in first source
이름 및 식별자
- 우선 이름
- Ethyl 4,4,4-trifluoroacetoacetate
- IUPAC
- ethyl 4,4,4-trifluoro-3-oxobutanoate
- 현지명
- 에틸 4,4,4-트리플로로아세토아세테이트
- 영어명
- Ethyl 4,4,4-trifluoroacetoacetate
- 분자식
- C6H7F3O3
- 분자량
- 184.11
이름 및 동의어
Ethyl 4,4,4-trifluoroacetoacetate372-31-6Ethyl (trifluoroacetyl)acetateethyl-4,4,4-trifluoroacetoacetateButanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl esterAcetoacetic acid, 4,4,4-trifluoro-, ethyl esterAI3-52657NSC-42739KM9XB46R5TDTXSID5059905RefChem:138724DTXCID8039299
이름 더 보기
에틸4,4,4-트리플로로아세토아세테이트ETFAAETHYL 3-OXO-4,4,4-TRIFLUOROACETOACETATE4,4,4-trifLAKOS B020306uoroacetoacetateTIMTEC-BB SBB008825Ethyl 4,4,4-trifluorTrifluoroacylacidester
206-750-7Ethyl 4,4,4-trifluoro-3-oxobutanoateEthyl trifluoroacetoacetate4,4,4-trifluoro-3-oxobutanoic acid ethyl ester4,4,4-Trifluoroacetoacetic acid ethyl esterETHYL 4,4,4-TRIFLUORO-3-OXOBUTYRATEMFCD00000424Ethyl 3-oxo-4,4,4-trifluorobutyrate
데이터베이스 식별자
- CAS
372-31-6- PubChem CID
- 67793
- DTXSID
DTXSID5059905- ChEMBL
CHEMBL152164- UNII
- KM9XB46R5T
- EC Number
- 206-750-7
- Nikkaji
- J150.821K
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 43.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 185
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Halogenated Esters
PFAS
PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds
SpringerMaterials PropertiesOptical coefficient
Vapor Pressure6.0 [mmHg]
Physical Description
Liquid
Colorless liquid; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- -39 °C · -39 °C
- 끓는 점
- 132 °C · 132 °C
- 밀도
- 1.25 · 1.25
- 증기압
- 8 hPa · 8hPa at 20℃
- 굴절률
- 1.38 · 1.38
- 인화점
- 39 °C · 39 °C
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 10 g/L · 10g/L
- 산도 계수 (pKa)
- 7.76 · 7.76±0.10(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H226 (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.
유해성 정보
Regulatory Information
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/12161
Ethyl 4,4,4-trifluoroacetoacetate: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; Toxic by ingestion; [Alfa Aesar MSDS] See Ethyl trifluoroacetate.
Hazard Classes and CategoriesFlam. Liq. 3 (99.5%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- HS 번호
- 2918300090
- risk_code
- 10-22-52/53
- hazard_code
- Xn,F,C,Xi
- safety_code
- 61-16
화학 및 산업
용도 및 제조
UsesUsed to make fine chemicals; [ExPub: ECHA REACH Registrations]
U.S. Production2023: 270,904 lb
Consumer UsesAnti-adhesive/cohesive
Industry UsesAnti-adhesive/cohesive
General Manufacturing Information
Paint and Coating Manufacturing
Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester: ACTIVE
응용 분야
용도Ethyl 4,4,4-trifluoroacetoacetate is used in the synthesis of fluorinated 2-thiouracil analogs as antithyroid agents.
상·하류 제품 정보
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하류 제품
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