Ethyltrifluoracetat
ETHYL 2,2,2-TRIFLUOROACETATE · ETFA · TFAET · TRIFLUOROACETIC ACID ETHYL ESTER · CF3COOC2H5 · RARECHEM AL BI 0416 · Ethyltrifluoracetat · 2,2,2-Trifluoroacetic acid ethyl ester
Identifikatoren & physikalische Daten
| CAS No. | 383-63-1 |
|---|---|
| Summenformel | C4H5F3O2 |
| Durchschnittliche Molmasse | 142,08 g/mol |
| Monoisotopische Masse | 142,02416406 g/mol |
| SMILES | CCOC(=O)C(F)(F)F |
| InChIKey | STSCVKRWJPWALQ-UHFFFAOYSA-N |
| PubChem CID | 9794 |
| ChEMBL | CHEMBL3185188 |
| ChEBI | CHEBI:192463 |
| EC No. | 206-851-6 |
| DTXSID | DTXSID8041959 |
| Lokaler Name | Ethyltrifluoracetat |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 107 |
| Stoffklassen | Other Classes -> Halogenated Esters |
| PFAS | PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compoundsPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008 |
| SpringerMaterials Properties | 19F nuclear magnetic resonance spectrum |
| Dampfdruck | 196.0 [mmHg]18.5kPa at 20℃ |
| Physical Description | Clear colorless liquid[Sigma-Aldrich MSDS] |
| Schmelzpunkt | -78 °C |
| Siedepunkt | 60-62 °C(lit.) |
| Dichte | 1.194 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.307(lit.) |
| Flammpunkt | 30 °F |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | 4g/lHYDROLYSIS |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 0.43[at 20 ℃] |
| Wichte | 1.194 |
| Farbe | Clear |
| pH | 4 (4g/l, H2O, 20℃) |
| BRN | 1761411 |
| Henry-Konstante | 8.9×10-4 mol/(m3Pa) at 25℃, Burkholder et al. (2019) |
| Stabilität | Hygroscopic, Moisture Sensitive, Volatile |
| InChI | 1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3 |
| InChIKey | STSCVKRWJPWALQ-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(F)(F)F |
| LogP (Verteilungskoeffizient) | 0.79-1.032 at 25℃ |
| CAS Datenbank | 383-63-1(CAS DataBase Reference) |
| NIST chemische Informationen | Acetic acid, trifluoro-, ethyl ester(383-63-1) |
| EPA chemische Informationen | Ethyl trifluoroacetate (383-63-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225 (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. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 06-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10724Ethyl trifluoroacetate: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | An irritant that may cause serious eye injuryHarmful by ingestion[Sigma-Aldrich MSDS] See Sodium fluoroacetate. See Butyl trifluoroacetate. See Methyl trifluoroacetate. |
| Hazard Classes and Categories | Flam. Liq. 2 (99.5%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1993 3/PG 2 |
| Zollcode | 29159080 |
| R-Sätze (R) | 11-22-37/38-41-34 |
| Gefahrensymbole | F,Xn,C |
| hazard_note | Flammable/Corrosive |
| Sicherheitshinweise (S) | 9-16-26-36/39-45-36/37/39 |
| Gefahrenklasse | 3Acute Tox. 4 OralEye Dam. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
Ethyl 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.
Herstellung & Synthese
synthetische
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%.