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1,1,1-Trifluor-5,5-dimethylhexan-2,4-dion
AKOS B016259 · AKOS MSC-0325 · TIMTEC-BB SBB003587 · ART-CHEM-BB B016259 · PIVALOYLTRIFLUOROACETONE · Pivaloyltrifluoroacetone, PTA · Trifluoroacetylpivaloylmethane · (Trifluoroacetyl)pivaloylmethane
Identifikatoren & physikalische Daten
| CAS No. | 22767-90-4 |
|---|---|
| Summenformel | C8H11F3O2 |
| Durchschnittliche Molmasse | 196,17 g/mol |
| Monoisotopische Masse | 196,07111408 g/mol |
| SMILES | CC(C)(C)C(=O)CC(=O)C(F)(F)F |
| InChIKey | BVPKYBMUQDZTJH-UHFFFAOYSA-N |
| PubChem CID | 89830 |
| EC No. | 245-211-0 |
| DTXSID | DTXSID5066827 |
| Lokaler Name | 1,1,1-Trifluor-5,5-dimethylhexan-2,4-dion |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 223 |
| Siedepunkt | 138-141 °C (lit.) |
| Dichte | 1.129 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.407(lit.) |
| Flammpunkt | 105 °F |
| Lagerbedingungen | Flammables area |
| pKa (Säurekonstante) | 6.78±0.10(Predicted) |
| Aggregatzustand | liquid |
| Wichte | 1.129 |
| Farbe | Clear, colourless |
| BRN | 1708830 |
| InChI | 1S/C8H11F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h4H2,1-3H3 |
| InChIKey | BVPKYBMUQDZTJH-UHFFFAOYSA-N |
| SMILES | CC(C)(C)C(=O)CC(=O)C(F)(F)F |
| CAS Datenbank | 22767-90-4(CAS DataBase Reference) |
| EPA chemische Informationen | 2,4-Hexanedione, 1,1,1-trifluoro-5,5-dimethyl- (22767-90-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1224 3/PG 3 |
| Zollcode | 29147000 |
| R-Sätze (R) | 10 |
| Gefahrensymbole | C,F |
| hazard_note | Flammable |
| Sicherheitshinweise (S) | 16 |
| Gefahrenklasse | 3Flam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione (TFDMHD) may be used in the synthesis of series of NNO ketoimines bearing trifluoromethyl substituents, via Schiff base condensation. It may be used in the synthesis of octahedral Werner-type cobalt(II) complexes. It was used in the preparation of D2-TFDMHD, by mixing with D2O.