- 764667-65-41,3-Butanedione,1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-
- 7646-69-7Sodium hydride
- 764-67-0Hexadecanoic acid,2-hydroxy-
- 7646-78-8Tin tetrachloride
- 7646-79-9Cobaltous chloride
- 7646-85-7Zinc chloride
- 7646-93-7Sulfuric acid,potassium salt (1:1)
- 76469-41-5Pyridine,2,3,5-trifluoro-
- 76469-88-0Benzoic acid,4-(cyanomethyl)-, methyl ester
- 7647-01-0Hydrochloric acid
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Cas Database |
| Name |
5-[1-Hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione |
EINECS | N/A |
| CAS No. | 764667-64-3 | Density | 1.462±0.06 g/cm3(Predicted) |
| PSA | 72.83000 | LogP | 2.29460 |
| Solubility | N/A | Melting Point |
117 °C (decomp) |
| Formula | C14H11F3O5 | Boiling Point | 489.0±45.0 °C(Predicted) |
| Molecular Weight | 316.234 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
5-[1-Hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;1,3-dioxane-4,6-dione, 5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-; |
Article Data | 30 |
5-[1-Hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione Synthetic route
- 2033-24-1
cycl-isopropylidene malonate
- 209995-38-0
(2,4,5-trifluorophenyl)acetic acid
- 764667-64-3
5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
| Conditions | Yield |
|---|---|
| With dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine In acetonitrile at 45℃; for 3h; | 95% |
| With dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine In acetonitrile at 20 - 50℃; | 94% |
| With dmap; pivaloyl chloride; N-ethyl-N,N-diisopropylamine In acetonitrile at 45 - 55℃; | 94% |
- 2033-24-1
cycl-isopropylidene malonate
- 1176895-65-0
2-(2,4,5-trifluorophenyl)acetyl chloride
- 764667-64-3
5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
| Conditions | Yield |
|---|---|
| With collidine In dichloromethane at -5 - 0℃; for 4h; Product distribution / selectivity; Inert atmosphere; | |
| Stage #1: cycl-isopropylidene malonate; 2-(2,4,5-trifluorophenyl)acetyl chloride In dichloromethane at -5 - 30℃; for 4h; Inert atmosphere; Stage #2: With hydrogenchloride In dichloromethane; water at 0 - 5℃; Product distribution / selectivity; |
- 209995-38-0
(2,4,5-trifluorophenyl)acetic acid
- 764667-64-3
5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 4 h / 20 - 25 °C 2.1: dichloromethane / 4 h / -5 - 30 °C / Inert atmosphere 2.2: 0 - 5 °C View Scheme |
- 764667-64-3
5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: hydrogenchloride / water / 5 h / 70 °C / Inert atmosphere 2: phosphonic Acid; iodine; methanesulfonic acid / 24 h / 110 °C 3: dmap; N-ethyl-N,N-diisopropylamine; pivaloyl chloride / N,N-dimethyl acetamide / 3 h / 5 - 40 °C / Inert atmosphere View Scheme |
- 764667-64-3
5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: phosphonic Acid; iodine; methanesulfonic acid / 24 h / 110 °C 2: dmap; N-ethyl-N,N-diisopropylamine; pivaloyl chloride / N,N-dimethyl acetamide / 3 h / 5 - 40 °C / Inert atmosphere View Scheme |
- 86393-34-2
2,4-dichloro-5-fluorobenzoyl chloride
- 764667-64-3
5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1: potassium fluoride; tetraphenylphosphonium bromide; 18-crown-6 ether / 1,2-dichloro-benzene / 15 h / 120 - 130 °C / Inert atmosphere 2: 1,2-dichloro-benzene / 140 °C 3: potassium fluoride / 1,2-dichloro-benzene / 7 h / 110 °C / Inert atmosphere 4: sulfuric acid; sodium chloride / water / 8 h / 20 °C / Inert atmosphere 5: hydrogenchloride / water / 5 h / 70 °C / Inert atmosphere 6: phosphonic Acid; iodine; methanesulfonic acid / 24 h / 110 °C 7: dmap; N-ethyl-N,N-diisopropylamine; pivaloyl chloride / N,N-dimethyl acetamide / 3 h / 5 - 40 °C / Inert atmosphere View Scheme |
- 764667-64-3
5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: 1,2-dichloro-benzene / 140 °C 2: potassium fluoride / 1,2-dichloro-benzene / 7 h / 110 °C / Inert atmosphere 3: sulfuric acid; sodium chloride / water / 8 h / 20 °C / Inert atmosphere 4: hydrogenchloride / water / 5 h / 70 °C / Inert atmosphere 5: phosphonic Acid; iodine; methanesulfonic acid / 24 h / 110 °C 6: dmap; N-ethyl-N,N-diisopropylamine; pivaloyl chloride / N,N-dimethyl acetamide / 3 h / 5 - 40 °C / Inert atmosphere View Scheme |
- 764667-64-3
5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: potassium fluoride / 1,2-dichloro-benzene / 7 h / 110 °C / Inert atmosphere 2: sulfuric acid; sodium chloride / water / 8 h / 20 °C / Inert atmosphere 3: hydrogenchloride / water / 5 h / 70 °C / Inert atmosphere 4: phosphonic Acid; iodine; methanesulfonic acid / 24 h / 110 °C 5: dmap; N-ethyl-N,N-diisopropylamine; pivaloyl chloride / N,N-dimethyl acetamide / 3 h / 5 - 40 °C / Inert atmosphere View Scheme |
- 764667-64-3
5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: sulfuric acid; sodium chloride / water / 8 h / 20 °C / Inert atmosphere 2: hydrogenchloride / water / 5 h / 70 °C / Inert atmosphere 3: phosphonic Acid; iodine; methanesulfonic acid / 24 h / 110 °C 4: dmap; N-ethyl-N,N-diisopropylamine; pivaloyl chloride / N,N-dimethyl acetamide / 3 h / 5 - 40 °C / Inert atmosphere View Scheme |
- 764667-64-3
5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
- 762240-92-6
3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride
- 764667-65-4
1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione
| Conditions | Yield |
|---|---|
| With 4-methyl-morpholine In ethyl acetate for 6h; Reflux; | 98.1% |
| With N-ethyl-N,N-diisopropylamine In Isopropyl acetate at 85℃; for 4h; | 93.3% |
| With N-ethyl-N,N-diisopropylamine In Isopropyl acetate at 85℃; for 3.5h; | 92% |
5-[1-Hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione Specification
The 5-[1-Hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with the cas number 764667-64-3. It is also called 5-[1-Hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
Properties of 5-[1-Hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione: (1)ACD/LogP: 1.01 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): ; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 7.68 ; (8)ACD/KOC (pH 7.4): 1 ; (9)#H bond acceptors: 5 ; (10)#H bond donors: 1 ; (11)#Freely Rotating Bonds: 3 ; (12)Polar Surface Area: 72.83Å2 ; (13)Index of Refraction: 1.523 ; (14)Molar Refractivity: 66.08 cm3 ; (15)Molar Volume: 216.1 cm3 ; (16)Polarizability: 26.19 ×10-24cm3 ; (17)Surface Tension: 45.4 dyne/cm ; (18)Density: 1.462 g/cm3 ; (19)Flash Point: 249.6 °C ; (20)Enthalpy of Vaporization: 79.55 kJ/mol; (21)Boiling Point: 489 °C at 760 mmHg ; (22)Vapour Pressure: 2.23E-10 mmHg at 25°C
You can still convert the following datas into molecular structure :
1. SMILES: CC1(OC(=O)C(=C(Cc2cc(c(cc2F)F)F)O)C(=O)O1)C
2. InChI: InChI=1/C14H11F3O5/c1-14(2)21-12(19)11(13(20)22-14)10(18)4-6-3-8(16)9(17)5-7(6)15/h3,5,18H,4H2,1-2H3
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