トリフルオロ酢酸メチル
トリフルオロ酢酸メチル · Methyl 2,2,2-trifluoroacetate · TFAME · Methyl trifluoroacet · Methyltrifluoracetat · Mthyl trifluoroacetate · METHYL TRIFLUOROACETATE · Methyletrifluoroacetate
識別子と物理属性
| CAS No. | 431-47-0 |
|---|---|
| 分子式 | C3H3F3O2 |
| 平均分子量 | 128.05 g/mol |
| 単同位体質量 | 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 |
| 現地名 | トリフルオロ酢酸メチル |
化学・物理的性質
| XLogP | 0.6 |
|---|---|
| 極性表面積 | 26.3 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 5 |
| 回転可能結合数 | 1 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 95.2 |
| 物質分類 | Other Classes -> Halogenated Esters |
| PFAS | PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008 |
| SpringerMaterials Properties | Chemical shift |
| LogP（分配係数） | 0.6 |
| 蒸気圧 | 538.0 [mmHg]5.77 psi ( 20 °C) |
| Physical Description | Clear colorless liquid[Sigma-Aldrich MSDS] |
| 融点 | -78 °C |
| 沸点 | 43-43.5 °C (lit.) |
| 密度 | 1.273 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.291(lit.) |
| 引火点 | 19 °F |
| 貯蔵条件 | Inert atmosphere,2-8°C |
| 溶解度 | 8g/リットル |
| 外観・状態 | 液体 |
| 比重 | 1.273 |
| 色 | 無色透明 |
| pH | 7 (8g/l, H2O, 20℃) |
| 爆発限界 | 6.1-24.8%(V) |
| BRN | 1756070 |
| ヘンリー定数 | 1.1×10-3 mol/(m3Pa) at 25℃, Burkholder et al. (2019) |
| 誘電率 | 11.460000000000001 |
| 安定性 | Volatile |
| InChI | 1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3 |
| InChIKey | VMVNZNXAVJHNDJ-UHFFFAOYSA-N |
| SMILES | COC(=O)C(F)(F)F |
| LogP（分配係数） | 0.6 |
| CAS データベース | 431-47-0(CAS DataBase Reference) |
| NISTの化学物質情報 | CF3C(O)OCH3(431-47-0) |
| EPAの化学物質情報 | Acetic acid, trifluoro-, methyl ester (431-47-0) |
化学的特性
clear colorless liquid
安全性と法規制
| GHS 分類 | 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. |
|---|---|
| 規制情報 | 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 |
| 有害性の概要 | 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%) |
| 有害作用 | Dermatotoxin - Skin burns. |
| F | 19 |
| 水環境危害等級（WGK） | 1 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | UN 2924 3/PG 2 |
| 税関コード | 29159080 |
| 危険文句（R） | 11-34 |
| 消防法 | 危-4-1-II |
| 危険表示 | F,C |
| hazard_note | Flammable/Corrosive |
| 安全措置（S） | 16-26-36/37/39-45 |
| 危険等級 | 3Flam. Liq. 2Skin Corr. 1B |
| 包装等級 | II |
| 貯蔵分類 | 3 - Flammable liquids |
用途
使用
Methyl trifluoroacetate has been used as reagent for trifluoroacetylation of amines and amino acids.
一般的な説明
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.