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Ethyl-4,4,4-trifluoracetoacetat
ETHYL 4,4,4-TRIFLUORO-3-OXOBUTANOATE · ETHYL TRIFLUOROACETOACETATE · ETFAA · ETHYL 3-OXO-4,4,4-TRIFLUOROACETOACETATE · 4,4,4-trifL · AKOS B020306 · uoroacetoacetate · TIMTEC-BB SBB008825
Identifikatoren & physikalische Daten
| CAS No. | 372-31-6 |
|---|---|
| Summenformel | C6H7F3O3 |
| Durchschnittliche Molmasse | 184,11 g/mol |
| Monoisotopische Masse | 184,03472874 g/mol |
| SMILES | CCOC(=O)CC(=O)C(F)(F)F |
| InChIKey | OCJKUQIPRNZDTK-UHFFFAOYSA-N |
| PubChem CID | 67793 |
| ChEMBL | CHEMBL152164 |
| EC No. | 206-750-7 |
| DTXSID | DTXSID5059905 |
| Lokaler Name | Ethyl-4,4,4-trifluoracetoacetat |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 185 |
| Stoffklassen | Other Classes -> Halogenated Esters |
| PFAS | PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds |
| SpringerMaterials Properties | Optical coefficient |
| Dampfdruck | 6.0 [mmHg]8hPa at 20℃ |
| Physical Description | LiquidColorless liquid[Alfa Aesar MSDS] |
| Schmelzpunkt | -39 °C |
| Siedepunkt | 129-130 °C(lit.) |
| Dichte | 1.259 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.375(lit.) |
| Flammpunkt | 84 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | 10g/l10 g/L (20 ºC) |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 7.76±0.10(Predicted) |
| Farbe | Clear colorless to slightly yellow |
| Wichte | 1.259 (20/4℃) |
| pH | 6.2 (10g/l, H2O, 20℃) |
| BRN | 608353 |
| InChI | 1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3 |
| InChIKey | OCJKUQIPRNZDTK-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CC(=O)C(F)(F)F |
| CAS Datenbank | 372-31-6(CAS DataBase Reference) |
| NIST chemische Informationen | Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester(372-31-6) |
| EPA chemische Informationen | Ethyl 4,4,4-trifluoroacetoacetate (372-31-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (99.5%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P270, P273, P280, P301+P317, P302+P352, P303+P361+P353, P321, P330, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 222 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Cease Manufacture Update: 11-01-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/12161Ethyl 4,4,4-trifluoroacetoacetate: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | An irritantToxic by ingestion[Alfa Aesar MSDS] See Ethyl trifluoroacetate. |
| Hazard Classes and Categories | Flam. Liq. 3 (99.5%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3272 3/PG 3 |
| Zollcode | 29183000 |
| R-Sätze (R) | 10-22-52/53 |
| Gefahrensymbole | Xn,F,C,Xi |
| hazard_note | Flammable/Corrosive |
| Sicherheitshinweise (S) | 61-16 |
| Gefahrenklasse | 3Acute Tox. 4 OralAquatic Chronic 3Flam. Liq. 3 |
Anwendungen & Verwendung
Verwenden
Ethyl 4,4,4-trifluoroacetoacetate is used in the synthesis of fluorinated 2-thiouracil analogs as antithyroid agents.