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4,4,4-Trifluor-1-phenylbutan-1,3-dion
4,4,4-TRIFLUORO-1-PHENYLBUTANE-1,3-DIONE · BENZOYLTRIFLUOROACETONE · 3-BENZOYL-1,1,1-TRIFLUOROACETONE · BENZOYL-1,1,1-TRIFLUOROACETONE · NSC 42628 · NSC 405720 · AKOS MSC-0330 · Celecoxib Impurity 35
Identifikatoren & physikalische Daten
| CAS No. | 326-06-7 |
|---|---|
| Summenformel | C10H7F3O2 |
| Durchschnittliche Molmasse | 216,16 g/mol |
| Monoisotopische Masse | 216,03981412 g/mol |
| SMILES | O=C(CC(=O)C(F)(F)F)c1ccccc1 |
| InChIKey | VVXLFFIFNVKFBD-UHFFFAOYSA-N |
| PubChem CID | 67589 |
| ChEMBL | CHEMBL421036 |
| EC No. | 206-307-8 |
| DTXSID | DTXSID2049268 |
| Lokaler Name | 4,4,4-Trifluor-1-phenylbutan-1,3-dion |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 252 |
| Stoffklassen | Other Classes -> Aromatic Ketones, Halogenated |
| SpringerMaterials Properties | Chemical shift |
| Physical Description | Off-white crystalline solidmp = 38-40 deg C[Alfa Aesar MSDS] |
| Schmelzpunkt | 38-40 °C(lit.) |
| Siedepunkt | 224 °C(lit.) |
| Dichte | 1,113 g/cm3 |
| Flammpunkt | 210 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | 95% ethanol: soluble25mg/mL, clear, colorless to yellowSparingly Soluble in water (0.24 g/L) (25°C). |
| Aggregatzustand | Crystalline Low Melting Solid |
| pKa (Säurekonstante) | pK1: 6.35 (25°C) |
| Farbe | White to yellow |
| BRN | 1875083 |
| InChI | InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2 |
| InChIKey | VVXLFFIFNVKFBD-UHFFFAOYSA-N |
| SMILES | C(C1=CC=CC=C1)(=O)CC(=O)C(F)(F)F |
| CAS Datenbank | 326-06-7(CAS DataBase Reference) |
| EPA chemische Informationen | 1,3-Butanedione, 4,4,4-trifluoro-1-phenyl- (326-06-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.WarningH302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1,3-Butanedione, 4,4,4-trifluoro-1-phenyl- |
| Gefahrenübersicht | May cause irritation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (40%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29147000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4,4,4-Trifluoro-1-phenyl-1,3-butanedione was used in the synthesis of series of NNO ketoimines bearing trifluoromethyl substituents via Schiff base condensation reaction. It was also used in mixed-ligand chelate extraction of trivalent lanthanides and as a ligand in the preparation of ternary lanthanide (Ln) complexes.