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| CAS No.: | 326-90-9 |
|---|---|
| Name: | 4,4,4-TRIFLUORO-1-(2-FURYL)-1,3-BUTANEDIONE |
| Molecular Structure: | |
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| Formula: | C8H5F3O3 |
| Molecular Weight: | 206.121 |
| Synonyms: | 1,3-Butanedione,4,4,4-trifluoro-1-(2-furyl)- (6CI,7CI,8CI);1,1,1-Trifluoro-4-(2'-furyl)butane-2,4-dione;1-(2-Furoyl)-3,3,3-trifluoroacetone;2-(1,3-Dioxo-4,4,4-Trifluorobutyl)furan;2-Furoyltrifluoroacetone;4,4,4-Trifluoro-1-(2-furanyl)-1,3-butanedione;4,4,4-Trifluoro-1-(2-furyl)-1,3-butanedione;NSC 405707;NSC 405708;NSC405709;NSC 405711;NSC 405712;NSC 55431;NSC 55432;NSC 9186; |
| EINECS: | 206-315-1 |
| Density: | 1.371 g/cm3 |
| Melting Point: | 19-21 °C(lit.) |
| Boiling Point: | 229.7 °C at 760 mmHg |
| Flash Point: | 92.7 °C |
| Appearance: | clear yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 47.28000 |
| LogP: | 1.98380 |
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Specification
The 1,3-Butanedione,4,4,4-trifluoro-1-(2-furanyl)-, with the CAS registry number 326-90-9, is also known as 1,3-Butanedione, 4,4,4-trifluoro-1-(2-furyl)-. Its EINECS number is 206-315-1. It belongs to the product categories of Miscellaneous; Building Blocks; Furans; Heterocyclic Building Blocks. This chemical's molecular formula is C8H5F3O3 and molecular weight is 206.12. What's more, its systematic name is 4,4,4-Trifluoro-1-(furan-2-yl)butane-1,3-dione.
Physical properties of 1,3-Butanedione,4,4,4-trifluoro-1-(2-furanyl)- are: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.75; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 62.85; (6)ACD/BCF (pH 7.4): 2.05; (7)ACD/KOC (pH 5.5): 566.05; (8)ACD/KOC (pH 7.4): 18.45; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 47.28 Å2; (13)Index of Refraction: 1.423; (14)Molar Refractivity: 38.33 cm3; (15)Molar Volume: 150.2 cm3; (16)Polarizability: 15.19×10-24 cm3; (17)Surface Tension: 31 dyne/cm; (18)Density: 1.371 g/cm3; (19)Flash Point: 92.7 °C; (20)Enthalpy of Vaporization: 46.63 kJ/mol; (21)Boiling Point: 229.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0686 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-furan-2-yl-ethanone and trifluoroacetic acid ethyl ester at the ambient temperature. This reaction will need reagent t-BuOK and solvent benzene with the reaction time of 15 hours. The yield is about 54%.
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Uses of 1,3-Butanedione,4,4,4-trifluoro-1-(2-furanyl)-: it can be used to produce 3-cyano-6-(2-furyl)-2-methyl-4-trifluoromethylpyridine by heating. It will need reagent ethanol with the reaction time of 8 hours. The yield is about 74%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1occc1)CC(=O)C(F)(F)F
(2)InChI: InChI=1S/C8H5F3O3/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
(3)InChIKey: OWLPCALGCHDBCN-UHFFFAOYSA-N