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| CAS No.: | 15191-68-1 |
|---|---|
| Name: | 4,4,4-TRIFLUORO-1-(4-METHOXYPHENYL)-1,3-BUTANEDIONE |
| Article Data: | 34 |
| Molecular Structure: | |
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| Formula: | C11H9F3O3 |
| Molecular Weight: | 246.186 |
| Synonyms: | 1,3-Butanedione,4,4,4-trifluoro-1-(p-methoxyphenyl)- (8CI);1-(4-Methoxyphenyl)-4,4,4-trifluoro-1,3-butanedione;4,4,4-Trifluoro-1-(4-methoxyphenyl)-1,3-butanedione;4-(4-Methoxyphenyl)-1,1,1-trifluorobutane-2,4-dione;4-Methoxy-1-(4,4,4-trifluoro-3-oxobutanoyl)benzene;Trifluoromethoxyphenylbutanedione; |
| Density: | 1.285 g/cm3 |
| Melting Point: | 57 °C |
| Boiling Point: | 309 °C at 760 mmHg |
| Flash Point: | 136.2 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 43.37000 |
| LogP: | 2.39940 |
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- 383-63-1
ethyl trifluoroacetate,
- 100-06-1
1-(4-methoxyphenyl)ethanone
- 15191-68-1
4,4,4-trifluoro-1-(4-methoxyphenyl)-1,3-butanedione
| Conditions | Yield |
|---|---|
| With sodium In methanol for 24h; Reflux; | 92% |
| Stage #1: 1-(4-methoxyphenyl)ethanone With sodium hydride In N,N-dimethyl-formamide at -5 - 0℃; for 0.5h; Stage #2: ethyl trifluoroacetate, In N,N-dimethyl-formamide at 20℃; Claisen condensation; | 90% |
| Stage #1: ethyl trifluoroacetate, With sodium hydride In tetrahydrofuran at 20℃; for 0.5h; Stage #2: 1-(4-methoxyphenyl)ethanone In tetrahydrofuran for 2h; Reflux; | 89% |
- 15191-68-1
4,4,4-trifluoro-1-(4-methoxyphenyl)-1,3-butanedione
| Conditions | Yield |
|---|---|
| With sulfuric acid In water at 50℃; for 16h; | 70% |
- 100-06-1
1-(4-methoxyphenyl)ethanone
- 15191-68-1
4,4,4-trifluoro-1-(4-methoxyphenyl)-1,3-butanedione
| Conditions | Yield |
|---|---|
| 56% |
- 407-38-5
2,2,2-trifluoroethyl trifluoroacetate
- 100-06-1
1-(4-methoxyphenyl)ethanone
- 15191-68-1
4,4,4-trifluoro-1-(4-methoxyphenyl)-1,3-butanedione
| Conditions | Yield |
|---|---|
| Stage #1: 1-(4-methoxyphenyl)ethanone With n-butyllithium; 1,1,1,3,3,3-hexamethyl-disilazane In tetrahydrofuran; hexane at -78℃; for 0.583333h; Inert atmosphere; Stage #2: 2,2,2-trifluoroethyl trifluoroacetate In tetrahydrofuran; hexane at -78℃; for 0.166667h; Inert atmosphere; |
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Specification
The 1,3-Butanedione,4,4,4-trifluoro-1-(4-methoxyphenyl)-, with the CAS registry number 15191-68-1, is also known as 4-Methoxy-1-(4,4,4-trifluoro-3-oxobutanoyl)benzene. This chemical's molecular formula is C11H9F3O3 and molecular weight is 246.18. What's more, its systematic name is 4,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione.
Physical properties of 1,3-Butanedione,4,4,4-trifluoro-1-(4-methoxyphenyl)- are: (1)ACD/LogP: 4.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.15; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 802.04; (6)ACD/BCF (pH 7.4): 53.17; (7)ACD/KOC (pH 5.5): 3929.87; (8)ACD/KOC (pH 7.4): 260.5; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 52.71 cm3; (15)Molar Volume: 191.4 cm3; (16)Polarizability: 20.89×10-24cm3; (17)Surface Tension: 32.5 dyne/cm; (18)Density: 1.285 g/cm3; (19)Flash Point: 136.2 °C; (20)Enthalpy of Vaporization: 54.98 kJ/mol; (21)Boiling Point: 309 °C at 760 mmHg; (22)Vapour Pressure: 0.000655 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)F
(2)InChI: InChI=1S/C11H9F3O3/c1-17-8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
(3)InChIKey: NNEIYSHJFCLFES-UHFFFAOYSA-N