트리플루오로초산 에틸에스테르
Ethyl trifluoroacetate
기본 정보
- CAS
383-63-1- 표준 SMILES
CCOC(=O)C(F)(F)F- InChIKey
STSCVKRWJPWALQ-UHFFFAOYSA-N- 분자식
- C4H5F3O2
- 평균 분자량
- 142.08 g/mol
- 단동위원소 질량
- 142.02416406
개요
TRIFLUOROACETIC ACID ETHYL ESTER is an organohalogen compound. It is functionally related to a carboxylic acid.
이름 및 식별자
- 우선 이름
- Ethyl trifluoroacetate
- IUPAC
- ethyl 2,2,2-trifluoroacetate
- 현지명
- 트리플루오로초산 에틸에스테르
- 영어명
- Ethyl trifluoroacetate
- 분자식
- C4H5F3O2
- 분자량
- 142.08
이름 및 동의어
ETHYL TRIFLUOROACETATEethyl 2,2,2-trifluoroacetateTrifluoroacetic acid ethyl esterAcetic acid, trifluoro-, ethyl esterEthyl trifluoroethanoateTrifluoroacetic acid, ethyl esterDTXSID8041959UNII-A6TZK6X11XA6TZK6X11XETHYL PERFLUOROACETATEAcetic acid, 2,2,2-trifluoro-, ethyl esterEthyl ester of Trifluoroacetic acid
이름 더 보기
트리플루오로초산에틸에스테르에틸트리플루오로아세테이트ETFATFAETRARECHEM AL BI 0416Ethyltrifluoracetat2,2,2-Trifluoroacetic acid ethyl estercb1020fd06h11
EINECS 206-851-6CF3COOC2H5NSC 220215NSC-220215AI3-52221DTXCID6021959EC 206-851-6ETHYL .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUOROACETATE
데이터베이스 식별자
- CAS
383-63-1- PubChem CID
- 9794
- DTXSID
DTXSID8041959- ChEMBL
CHEMBL3185188- ChEBI
CHEBI:192463- UNII
- A6TZK6X11X
- EC Number
- 206-851-6
- Nikkaji
- J139.766D
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 107
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Halogenated Esters
PFAS
PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds
PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials Properties19F nuclear magnetic resonance spectrum
Vapor Pressure196.0 [mmHg]
Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]
물리화학적 성질
- 녹는점
- -78 °C · -78 °C
- 끓는 점
- 60 · 60-62 °C(lit.)
- 밀도
- 1.194 g/mL · 1.194 g/mL at 25 °C(lit.)
- 증기압
- 18.5 kPa · 18.5kPa at 20℃
- 굴절률
- 20 · n20/D 1.307(lit.)
- 인화점
- 30 °F · 30 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 4 g/L · 4g/L
- 물리적 상태
- 액체
- 산도 계수 (pKa)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H225 (99.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 191 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Status: Active Update: 06-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10724
Ethyl trifluoroacetate: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant that may cause serious eye injury; Harmful by ingestion; [Sigma-Aldrich MSDS] See Sodium fluoroacetate. See Butyl trifluoroacetate. See Methyl trifluoroacetate.
Hazard Classes and CategoriesFlam. Liq. 2 (99.5%)
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 2
- HS 번호
- 29159080
- risk_code
- 11-22-37/38-41-34
- hazard_code
- F,Xn,C
- safety_code
- 9-16-26-36/39-45-36/37/39
- 포장분류
- II
- 위험 등급
- 3
화학 및 산업
용도 및 제조
General Manufacturing InformationAcetic acid, 2,2,2-trifluoro-, ethyl ester: ACTIVE
응용 분야
용도Ethyl Trifluoroacetate is an intermediate used in the synthesis of various pharmaceutically active molecules and agricultural products. Ethyl Trifluoroacetate is also useful for the preparation of tri fluoroacylated compounds.
제조 방법
Trifluoroacetic acid and ethanol were used as starting materials with strong-acid cation exchange resin as catalysts at 40 ~ 50 she℃. Add ethanol drop and temperature rising reflux divides the mixture of water and ethanol. After that, collect the mix of thick product ethanol and Ethyl trifluoroacetate. The crude product collected is added a small amount of water, and layering can obtain a content of more than 99.5%. The qualified product Ethyl trifluoroacetate, whose moisture is less than 0.1%, yields more than 95%.
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