Methyl trifluoroacetate
Methyl 2,2,2-trifluoroacetate · TFAME · Methyl trifluoroacet · Methyltrifluoracetat · Mthyl trifluoroacetate · METHYL TRIFLUOROACETATE · Methyletrifluoroacetate · Methyl perfluoroacetate
식별자 및 물리적 특성
| CAS No. | 431-47-0 |
|---|---|
| 분자식 | C3H3F3O2 |
| 평균 분자량 | 128.05 g/mol |
| 단동위원소 질량 | 128.008514 g/mol |
| SMILES | COC(=O)C(F)(F)F |
| InChIKey | VMVNZNXAVJHNDJ-UHFFFAOYSA-N |
| PubChem CID | 9893 |
| EC No. | 207-074-5 |
| DTXSID | DTXSID2059988 |
화학 및 물리적 성질
| XLogP | 0.6 |
|---|---|
| 극성 표면적 | 26.3 |
| 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 |
| 물질 분류 | Other Classes -> Halogenated Esters |
| PFAS | PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008 |
| SpringerMaterials Properties | Chemical shift |
| LogP(분배 계수) | 0.6 |
| 증기압 | 538.0 [mmHg]5.77 psi ( 20 °C) |
| Physical Description | Clear colorless liquid[Sigma-Aldrich MSDS] |
| 녹는점 | -78 °C |
| 끓는 점 | 43-43.5 °C (lit.) |
| 밀도 | 1.273 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.291(lit.) |
| 인화점 | 19 °F |
| 저장 조건 | Inert atmosphere,2-8°C |
| 용해도 | 8g/L |
| 물리적 상태 | 액체 |
| 비중 | 1.273 |
| 색상 | 무색의 |
| pH | 7 (8g/l, H2O, 20℃) |
| 폭발한계 | 6.1-24.8%(V) |
| 용해도 | 8g/L |
| BRN | 1756070 |
| 헨리 상수 | 1.1×10-3 mol/(m3Pa) at 25℃, Burkholder et al. (2019) |
| 유전율 | 11.460000000000001 |
| 안정성 | 휘발성 물질 |
| InChI | 1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3 |
| InChIKey | VMVNZNXAVJHNDJ-UHFFFAOYSA-N |
| SMILES | COC(=O)C(F)(F)F |
| LogP(분배 계수) | 0.6 |
| NIST | CF3C(O)OCH3(431-47-0) |
| EPA | Acetic acid, trifluoro-, methyl ester (431-47-0) |
화학적 성질
clear colorless liquid
안전 및 규제
| GHS 분류 | DangerH225 (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. |
|---|---|
| 규제 정보 | Status: Active Update: 08-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/17397Methyl trifluoroacetate: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Causes burns and lachrymationInhalation may cause corrosive injuries to upper respiratory tract and lungs[Sigma-Aldrich MSDS] See Ethyl trifluoroacetate. |
| Hazard Classes and Categories | Flam. Liq. 2 (98%) |
| 유해 작용 | Dermatotoxin - Skin burns. |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 2924 3/PG 2 |
| 관세 코드 | 29159080 |
| 위험 문구(R) | 11-34 |
| 위험 표시 | F,C |
| 안전 문구(S) | 16-26-36/37/39-45 |
| 포장분류 | II |
| 위험 등급 | 3Flam. Liq. 2Skin Corr. 1B |
| F 고인화성물질 | 19 |
| 위험 참고 사항 | Flammable/Corrosive |
| 저장 분류 | 3 - Flammable liquids |
용도
용도
Methyl trifluoroacetate has been used as reagent for trifluoroacetylation of amines and amino acids.
일반 설명
Methyl 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.