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764667-64-3

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CAS No.: 764667-64-3
Name: 5-1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione
Article Data: 30
Molecular Structure:
Molecular Structure of 764667-64-3 (5-1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione)
Formula: C14H11F3O5
Molecular Weight: 316.234
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-;
Density: 1.462±0.06 g/cm3(Predicted)
Melting Point: 117 °C (decomp)
Boiling Point: 489.0±45.0 °C(Predicted)
PSA: 72.83000
LogP: 2.29460
Related products
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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

2-oxo-2-(2,4,5-trifluorophenyl)acetamide

764667-64-3

5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Conditions
ConditionsYield
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

(2,4,5-trifluorophenyl)oxoacetic acid

764667-64-3

5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Conditions
ConditionsYield
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
ConditionsYield
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

2-chloro-4,5-difluorobenzoyl fluoride

764667-64-3

5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Conditions
ConditionsYield
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

2,4,5-trifluorobenzoyl fluoride

764667-64-3

5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Conditions
ConditionsYield
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

2,4,5-trifluorobenzene-1-carbonyl cyanide

764667-64-3

5-(1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Conditions
ConditionsYield
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
ConditionsYield
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%
Raw Materials
2033-24-1
209995-38-0
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  • 1,3-Dioxane-4,6-dione,5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-

  • Casno:

    764667-64-3

    1,3-Dioxane-4,6-dione,5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-

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    FOB Price:  USD $ 0.0-0.0

    1,3-Dioxane-4,6-dione,5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-Appearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:pharmaceutical intermediate Transportation:by air,

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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