Ethyltrichloracetat
Ethyl 2,2,2-trichloroacetate · Acetic acid, trichloro-, ethyl ester · ethyl trichlo · Trichloroaceta · RARECHEM AL BI 1451 · Ethyltrichloracetat · ethyltrichloracetate · Biapenem Impurity 45
Identifikatoren & physikalische Daten
| CAS No. | 515-84-4 |
|---|---|
| Summenformel | C4H5Cl3O2 |
| Durchschnittliche Molmasse | 191,44 g/mol |
| Monoisotopische Masse | 189,93551244 g/mol |
| SMILES | CCOC(=O)C(Cl)(Cl)Cl |
| InChIKey | SJMLNDPIJZBEKY-UHFFFAOYSA-N |
| PubChem CID | 10588 |
| EC No. | 208-212-7 |
| DTXSID | DTXSID9060158 |
| Lokaler Name | Ethyltrichloracetat |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 107 |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | 2.39 |
| Schmelzpunkt | 237 °C |
| Siedepunkt | 168 °C (lit.) |
| Dichte | 1.378 g/mL at 25 °C (lit.) |
| Dampfdruck | 2.34hPa at 25℃ |
| Brechungsindex | n20/D 1.453(lit.) |
| Flammpunkt | 149 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | alcohol: miscible(lit.)immiscible |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Merck | 14,9627 |
| BRN | 1761567 |
| Dielektrizitätskonstante | 7.8(20℃) |
| InChI | 1S/C4H5Cl3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3 |
| InChIKey | SJMLNDPIJZBEKY-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(Cl)(Cl)Cl |
| LogP (Verteilungskoeffizient) | 2.22 at 25℃ |
| CAS Datenbank | 515-84-4(CAS DataBase Reference) |
| NIST chemische Informationen | Acetic acid, trichloro-, ethyl ester(515-84-4) |
| EPA chemische Informationen | Acetic acid, trichloro-, ethyl ester (515-84-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 28-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/9982Acetic acid, trichloro-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2810 |
| Zollcode | 29154000 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-37/39-24/25 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Acute Tox. 4 OralSkin Irrit. 2 |
Anwendungen & Verwendung
Verwenden
Ethyl trichloroacetate was used in the synthesis of dichlorocarbon precursor, phenyl(trichloromethyl)methyl.
Herstellung & Synthese
synthetische
Ethyl trichloroacetate is synthesized from trichloroacetic acid and ethyl alcohol by the esterification reaction. synthesis steps: Trichloroacetic acid(TCA), anhydrous ethyl alcohol and sulfuric acid are heated together and refluxed for 6 h. After cooling, the ester layer is separated by pouring into water, neutralized with 5-10% sodium carbonate solution, washed with water and dried overnight with anhydrous calcium chloride. After filtration, distillation was carried out to obtain the finished product. Yield 75%.