HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 5601Erstellt: 26. Oktober 2026
4,4,4-Trifluor-1-(2-thienyl)butan-1,3-dion
2-THENOYLTRIFLUOROACETONE · TTFA · 4,4,4-TRIFLUORO-1-(THIOPHEN-2-YL)BUTANE-1,3-DIONE · 2-Theonyltrifluoroacetone · 2-(4,4,4-TRIFLUOROACETOACETYL)THIOPHENE · 4,4,4-TRIFLUORO-1-(2-THIENYL)-1,3-BUTANEDIONE · 2-ThenoyL · AKOS B010015
https://huagongshe.com/de/chemical/5601
Identifikatoren & physikalische Daten
| CAS No. | 326-91-0 |
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| Summenformel | C8H5F3O2S |
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| Durchschnittliche Molmasse | 222,19 g/mol |
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| Monoisotopische Masse | 221,99623506 g/mol |
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| SMILES | O=C(CC(=O)C(F)(F)F)c1cccs1 |
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| InChIKey | TXBBUSUXYMIVOS-UHFFFAOYSA-N |
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| PubChem CID | 5601 |
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| ChEMBL | CHEMBL1236433 |
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| EC No. | 206-316-7 |
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| DTXSID | DTXSID1059812 |
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| Lokaler Name | 4,4,4-Trifluor-1-(2-thienyl)butan-1,3-dion |
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Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
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| Polarare Oberfläche (TPSA) | 62,4 |
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| H-Brücken-Donoren | 0 |
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| H-Brücken-Akzeptoren | 6 |
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| Frei drehbare Bindungen | 3 |
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| Schwere Atome | 14 |
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| Formalladung | 0 |
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| Komplexität | 249 |
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| Stoffklassen | Other Uses -> Chelating Agents |
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| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
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| SpringerMaterials Properties | Boiling point |
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| LogP (Verteilungskoeffizient) | 1.46 |
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| Siedepunkt | 96-98 °C at 8.00E+00 mm Hg96-98 °C8 mm Hg(lit.) |
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| Schmelzpunkt | 42.8 °C40-44 °C(lit.) |
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| Dampfdruck | 0.0069 [mmHg] |
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| Physical Description | A yellow-tan solid with a weak odor[MSDSonline] |
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| Dichte | 1.4373 (estimate) |
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| Flammpunkt | 233 °F |
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| Lagerbedingungen | 2-8°C |
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| Löslichkeit | sparingly soluble in water, readily soluble in organic solvents. Distribution ratio between acidic water and benzene is about 40. In alkaline aqueous medium it exists in the enolate form, this being relatively more soluble in water. The equilibrium distribution ratio between benzene and alkaline aqueous medium (about pH 8) is about 1. In alkaline aqueous medium of pH > 9 TTA decomposes to trifluoroacetone and acetylthiophen.INSOLUBLE |
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| pKa (Säurekonstante) | 5.60±0.23(Predicted) |
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| Aggregatzustand | Crystalline Powder, Crystals and/or Chunks |
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| Farbe | Light yellow or beige to brown |
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| Geruch | Odorless |
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| BRN | 168645 |
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| Stabilität | Stable for 1 year from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20°C for up to 1 month. |
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| InChI | 1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2 |
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| InChIKey | TXBBUSUXYMIVOS-UHFFFAOYSA-N |
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| SMILES | FC(F)(F)C(=O)CC(=O)c1cccs1 |
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| CAS Datenbank | 326-91-0(CAS DataBase Reference) |
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| NIST chemische Informationen | 1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-(326-91-0) |
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| EPA chemische Informationen | 1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)- (326-91-0) |
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Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 1.2% (1 of 80) of reports.WarningH315 (98.8%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 80 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | 1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-: Does not have an individual approval but may be used under an appropriate group standard |
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| Weitere Sicherheitsinformationen | IMAP assessments - 1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-: Environment tier I assessment |
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| Gefahrenübersicht | A skin, eye, and respiratory irritantHarmful if ingestedWill burn if preheatedAvoid breathing dustToxicology information is incomplete[MSDSonline] |
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| Hazard Classes and Categories | Skin Irrit. 2 (98.8%) |
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| Protective Action Criteria (PAC) | 12 [mg/m3]130 [mg/m3]790 [mg/m3] |
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| F | 10-23 |
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| Wassergefährdungsklasse (WGK) | 3 |
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| TSCA-Inventar-Status | TSCA listed |
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| Zollcode | 29349990 |
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| R-Sätze (R) | 36/37/38-22 |
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| Gefahrensymbole | Xi,Xn |
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| Sicherheitshinweise (S) | 26-36-37/39 |
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| Gefahrenklasse | IRRITANT |
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| Lagerklasse | 11 - Combustible Solids |
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Anwendungen & Verwendung
Verwenden
Thenoyltrifluoroacetone is one of the most proved extracting agents in solventextraction analysis. It is equally suitable for the separation and selective enrichment of metal ions. 2-Thenoyltrifluoroacetone (TTFA) is an inhibitor of respiration in animals and bacteria. In animals, TTFA binds at the quinone reduction site of succinate:ubiquinone oxidoreductase (SQR; Complex II), preventing ubiquinone from binding. It inhibits NADH fumarate reductase in bacteria. TTFA also inhibits photosystem II in plants and NADH-ubiquinone oxidoreductase of the virus Vibrio cholerae, decreasing cholera toxin production. This compound is also a chelator of metals, including lanthanum, zirconium, hafnium, and neodymium. Reagent for the determination of actinides and lanthanides. 2-Thenoyltrifluoroacetone is used for the extractive spectrophotometric determination of ruthenium at ph 4.0 (acetate buffer). Thenoyltrifluoroacetone has also been used as an alternative β-diketone for in-house assay development since NTA was not, until recently, commercially available.
