Methyl trifluoroacetate
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기본 정보
- CAS
431-47-0- 표준 SMILES
COC(=O)C(F)(F)F- InChIKey
VMVNZNXAVJHNDJ-UHFFFAOYSA-N- 분자식
- C3H3F3O2
- 평균 분자량
- 128.05 g/mol
- 단동위원소 질량
- 128.008514
이름 및 식별자
- 우선 이름
- Methyl trifluoroacetate
- IUPAC
- methyl 2,2,2-trifluoroacetate
- 영어명
- Methyl trifluoroacetate
- 분자식
- C3H3F3O2
- 분자량
- 128.05
이름 및 동의어
METHYL TRIFLUOROACETATE431-47-0methyl 2,2,2-trifluoroacetateAcetic acid, trifluoro-, methyl esterTrifluoroacetic acid methyl esterMFCD00000417Acetic acid, 2,2,2-trifluoro-, methyl estermethyltrifluoroacetateMethyl 2,2,2-trifluoroacetate; Methyl PerfluoroacetateEINECS 207-074-5methyl trifluoracetateMethyl perfluoroacetate
이름 더 보기
TFAMEMethyl trifluoroacetMethyltrifluoracetatMthyl trifluoroacetateMethyletrifluoroacetateMethyltrifluoroacetate99%Methyltrifluoroacetate,97%
Methyl triflouroacetateCF3C(O)OCH3methyl2,2,2-trifluoroacetateMethyl trifluoroacetate, 99%SCHEMBL111507P6TZ5AS947SCHEMBL2256267SCHEMBL6954840
데이터베이스 식별자
- CAS
431-47-0- PubChem CID
- 9893
- DTXSID
DTXSID2059988- UNII
- P6TZ5AS947
- EC Number
- 207-074-5
- Nikkaji
- J196.119E
물성
구조 계산 물성보충 중
- XLogP
- 0.6
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 95.2
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Halogenated Esters
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials PropertiesChemical shift
LogP0.6
Vapor Pressure538.0 [mmHg]
Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]
물리화학적 성질
- 녹는점
- -78 °C · -78 °C
- 끓는 점
- 43 · 43-43.5 °C (lit.)
- 밀도
- 1.273 g/mL · 1.273 g/mL at 25 °C (lit.)
- 증기압
- 5.77 psi · 5.77 psi ( 20 °C)
- 굴절률
- 20 · n20/D 1.291(lit.)
- 인화점
- 19 °F · 19 °F
- 저장 조건
- 2 · Inert atmosphere,2-8°C
- 용해도
- 8 g/L · 8g/L
- 물리적 상태
- 액체
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H225 (98%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P272, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P362+P364, P363, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 102 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Status: Active Update: 08-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/17397
Methyl trifluoroacetate: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Sigma-Aldrich MSDS] See Ethyl trifluoroacetate.
Hazard Classes and CategoriesFlam. Liq. 2 (98%)
독성 정보
Adverse EffectsDermatotoxin - Skin burns.
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 2924 3/PG 2
- HS 번호
- 29159080
- risk_code
- 11-34
- hazard_code
화학 및 산업
용도 및 제조
General Manufacturing InformationAcetic acid, 2,2,2-trifluoro-, methyl ester: ACTIVE
응용 분야
용도Methyl trifluoroacetate has been used as reagent for trifluoroacetylation of amines and amino acids.
일반 설명Methyl trifluoroacetate along with cesium fluoride or cesium chloride and CuI constitutes a valuable trifluoromethylating reagent for substituting aromatic (or heteroaromatic) iodides and bromides. Adsorption of methyl trifluoroacetate on amorphous silica has been investigated. Fragmentation mechanism of generation of metastable ions from methyl trifluoroacetate has been investigated by mass analyzed ion kinetic energy spectra and ab initio molecular orbital calculations.
상·하류 제품 정보
상류 원료
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