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2,2,2-Trifluoracetamid
2,2,2-TRIFLUOROACETAMIDE · CF3CONH2 · Acetamide, 2,2,2-trifluoro- · Triflouroacetamide · 2-TriflouroacetaMide · 2,2,4-Trifluoroacetamide · Three- · C2H2F3NO
Identifikatoren & physikalische Daten
| CAS No. | 354-38-1 |
|---|---|
| Summenformel | C2H2F3NO |
| Durchschnittliche Molmasse | 113,04 g/mol |
| Monoisotopische Masse | 113,00884834 g/mol |
| SMILES | NC(=O)C(F)(F)F |
| InChIKey | NRKYWOKHZRQRJR-UHFFFAOYSA-N |
| PubChem CID | 67717 |
| ChEMBL | CHEMBL117012 |
| EC No. | 206-559-9 |
| DTXSID | DTXSID1059868 |
| Lokaler Name | 2,2,2-Trifluoracetamid |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 85,4 |
| Stoffklassen | Nitrogen Compounds -> Other Nitrogen Compounds |
| PFAS | PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds |
| SpringerMaterials Properties | Schoenflies notation |
| LogP (Verteilungskoeffizient) | 0.12 |
| Dampfdruck | 1.85 [mmHg] |
| Physical Description | White to light yellow crystalline powder with a slight ether-like odor[Acros Organics MSDS] |
| Schmelzpunkt | 65-70 °C (lit.) |
| Siedepunkt | 162.5 °C (lit.) |
| Dichte | 1.4176 (estimate) |
| Flammpunkt | 162-164°C |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | 460 g/L (20°C)460 g/L (20 ºC) |
| pKa (Säurekonstante) | 12.33±0.50(Predicted) |
| Aggregatzustand | Crystalline Powder or Crystals |
| Farbe | White to pale yellow or beige |
| pH | 3.6 (460g/l, H2O, 23℃) |
| BRN | 1753625 |
| InChI | 1S/C2H2F3NO/c3-2(4,5)1(6)7/h(H2,6,7) |
| InChIKey | NRKYWOKHZRQRJR-UHFFFAOYSA-N |
| SMILES | NC(=O)C(F)(F)F |
| LogP (Verteilungskoeffizient) | 0.725 at 23℃ and pH4.83 |
| CAS Datenbank | 354-38-1(CAS DataBase Reference) |
| NIST chemische Informationen | Acetamide, 2,2,2-trifluoro-(354-38-1) |
| EPA chemische Informationen | Acetamide, 2,2,2-trifluoro- (354-38-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (27.8%): 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 151 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 08-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/123792,2,2-Trifluoroacetamide: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritantHarmful by ingestion[ECHA REACH Registrations] An irritant[Acros Organics MSDS] See Chloroacetamide and Fluoroacetamide. |
| Hazard Classes and Categories | Acute Tox. 4 (27.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 1759 |
| Zollcode | 29241900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Harmful/Irritant |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | 8Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
2,2,2-Trifluoroacetamide used in a convenient alternative to the Gabriel synthesis of primary amines from halides by N-alkylation followed by cleavage of the readily-hydrolyzed trifluoroacetyl group and for improved N-alkylation under phase-transfer conditions allowing successive alkylation with different alkyl groups.