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| CAS No.: | 326-91-0 |
|---|---|
| Name: | Thenoyltrifluoroacetone |
| Molecular Structure: | |
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| Formula: | C8H5F3O2S |
| Molecular Weight: | 222.188 |
| Synonyms: | 1,1,1-Trifluoro-3-(2-thenoyl)acetone;1,1,1-Trifluoro-4-(2-thienyl)-2,4-butanedione;1-Thenoyl-3,3,3-trifluoroacetone;2-(4,4,4-Trifluoroacetoacetyl)thiophene;2-Thenoyltrifluoroacetone;3,3,3-Trifluoro-1-(2-thenoyl)acetone;3-(2-Thienoyl)-1,1,1-trifluoroacetone;4,4,4-Trifluoro-1-(2-thienyl)-1,3-butanedione;4-(2-Thienyl)-1,1,1-trifluoro-2,4-butanedione;NSC 405702;NSC 405703;NSC405704;NSC 405705;NSC 405706;NSC 66544;TTA;TTA (extractant);TTB;TTFA;a-Thenoyltrifluoroacetone; |
| EINECS: | 206-316-7 |
| Density: | 1.415 g/cm3 |
| Melting Point: | 40-44 °C(lit.) |
| Boiling Point: | 227.5 °C at 760 mmHg |
| Flash Point: | 111.7 °C |
| Solubility: | insoluble in water |
| Appearance: | light yellow to beige to brown crystalline powder |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 36/37/38-22 |
| Safety: | 26-36-37/39 |
| PSA: | 62.38000 |
| LogP: | 2.45230 |
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Specification
The IUPAC name of 1,3-Butanedione,4,4,4-trifluoro-1-(2-thienyl)- is 4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione. With the CAS registry number 326-91-0, it is also named as Thenoyltrifluoroacetone. The product's categories are thiophenes; aromatic ketones (substituted). It is light yellow to beige to brown crystalline powder which is soluble in benzene and dioxane, and insoluble in water. In addition, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.51; (4)ACD/LogD (pH 7.4): 2.03; (5)ACD/BCF (pH 5.5): 237.42; (6)ACD/BCF (pH 7.4): 7.99; (7)ACD/KOC (pH 5.5): 1482.19; (8)ACD/KOC (pH 7.4): 49.91; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.477; (13)Molar Refractivity: 44.41 cm3; (14)Molar Volume: 156.9 cm3; (15)Polarizability: 17.6×10-24 cm3; (16)Surface Tension: 35.7 dyne/cm; (17)Enthalpy of Vaporization: 46.4 kJ/mol; (18)Vapour Pressure: 0.0774 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 3; (21)Exact Mass: 221.996235; (22)MonoIsotopic Mass: 221.996235; (23)Topological Polar Surface Area: 62.4; (24)Heavy Atom Count: 14; (25)Complexity: 250.
Preparation of 1,3-Butanedione,4,4,4-trifluoro-1-(2-thienyl)-: It can be obtained by 1-thiophen-2-yl-ethanone and trifluoroacetic acid ethyl ester. This reaction needs reagents sodium methylate and diethyl ether.
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Uses of 1,3-Butanedione,4,4,4-trifluoro-1-(2-thienyl)-: It is used pharmacologically as a chelating agent. It is an inhibitor of cellular respiration by blocking the respiratory chain at complex II. Additionally, it can react with 2-cyano-acetamide to get 2-oxo-6-thiophen-2-yl-4-trifluoromethyl-1,2-dihydro-pyridine-3-carbonitrile. This reaction needs reagent KF and solvent propan-2-ol by heating. The reaction time is 10 hours. The yield is 81%.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(c1sccc1)CC(=O)C(F)(F)F
2. InChI:InChI=1/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2