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Chemistry
Heterocyclic Building Blocks
Dioxolanes
1,3-dioxolan-2-one
3,3,3-Trifluoropropylene carbonate
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Dioxolanes
Esters Aliphatic Heterocycles
1,3-dioxolan-2-one

[ CAS No. 167951-80-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 167951-80-6
Chemical Structure| 167951-80-6
Chemical Structure| 167951-80-6
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Quality Control of [ 167951-80-6 ]

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Product Details of [ 167951-80-6 ]

CAS No. :167951-80-6 MDL No. :MFCD02183522
Formula : C4H3F3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :GKZFQPGIDVGTLZ-UHFFFAOYSA-N
M.W : 156.06 Pubchem ID :3547310
Synonyms :

Calculated chemistry of [ 167951-80-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 22.18
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 0.34
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 1.09

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.96
Solubility : 17.3 mg/ml ; 0.111 mol/l
Class : Very soluble
Log S (Ali) : -0.65
Solubility : 34.9 mg/ml ; 0.224 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.72
Solubility : 29.7 mg/ml ; 0.19 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 167951-80-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 167951-80-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 167951-80-6 ]

[ 167951-80-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 359-41-1 ]
  • [ 124-38-9 ]
  • [ 167951-80-6 ]
  • [ 431-39-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogen bromide; triethylamine; at 100℃; under 3750.38 Torr; for 4h;Autoclave; In a 50 mL stainless steel autoclave equipped with a stirrer, 3,3,3-trifluoropropene epoxide (0.3 mol) was added sequentially. 48% of HBr solution (15 mmol) and triethylamine (15 mmol) were sealed and CO2 was used to replace the reactor twice. Turn on stirring and heat to 100C. Continuously pass in CO2 to keep the reaction pressure at 0.5MPa and react for 4h. After cooling to room temperature, slowly release excess CO2 gas, A crude product of 3,3,3-trifluoro-1,2-propanediol and 4-trifluoromethyl ethylene carbonate was obtained and the product distribution was analyzed by gas chromatography. The TFPG and TFPC contents were 21.2% and 78.4%, respectively. The target product, 3,3,3-trifluoro-1,2-propanediol, and 4-trifluoromethylethylene carbonate, 44.3 g, were isolated. The yield was calculated to be 98.7% and the results are shown in Table 1
With 1,4-diaza-bicyclo[2.2.2]octane; 1,2-dibromohexafluoropropane; 3-bromo-1, 1,1,4,4,4-hexafluoro-2-butanol; water; at 60 - 100℃; under 3750.38 Torr; for 16h;Autoclave; Add 3,3,3-trifluoroepoxy with a moisture content of 2000 ppm in a 50 mL stainless steel autoclave equipped with agitationPropane (33.6 g, 0.3 mol), 2-bromo-1,1,1-trifluoro-3-propanol (1.5 g, 7.5 mmol), 2,3-dibromo-1,1,1,2,3 ,3-Hexafluoropropane (4.6 g, 15 mmol), N-methylimidazole (1.2 g, 15 mmol), after sealing, the reactor was replaced twice with CO2.Turn on the stirring and heat to 100 C, continuously pass CO2 to keep the reaction pressure at 0.5MPa, react for 4h, then cool to normal temperature, slowExcess CO2 gas is released, and 20% of the molar amount of 3,3,3-trifluoroepoxypropane is added to the reaction solution at 60 C.The reaction was stirred for about 12 h to obtain a crude product of 3,3,3-trifluoropropene carbonate and 3,3,3-trifluoro-1,2-propanediol.The reaction product distribution analysis is carried out by chromatography, and the target product 3,3,3-trifluoropropene carbonate and 3,3 are obtained by vacuum distillation.A total of 44.2 g of 3-trifluoro-1,2-propanediol was used, and the yield was calculated.
Reference： [1]Patent: CN108033942,2018,A .Location in patent: Paragraph 0029-0030
[2]Patent: CN108178752,2018,A .Location in patent: Paragraph 0028; 0031; 0033; 0034; 0035; 0037; 0042; 0052
  • 2
  • [ 359-41-1 ]
  • [ 311-86-4 ]
  • [ 124-38-9 ]
  • [ 167951-80-6 ]
  • [ 431-39-0 ]
YieldReaction ConditionsOperation in experiment
With 1H-imidazole; 1,2-dibromohexafluoropropane; water; at 50 - 120℃; under 15001.5 Torr; for 28h;Autoclave; Adding a moisture content of 4000 ppm in a 50 mL stainless steel autoclave equipped with agitation3,3,3-trifluoropropylene oxide (33.6 g, 0.3 mol), 3-bromo-1,1,1-trifluoro-2-propanol (2.3 g, 12 mol),2,3-dibromo-1,1,1,2,3,3-hexafluoropropane (5.6 g, 18 mol), imidazole (1.6 g, 24 mmol),After sealing, the reactor was replaced twice with CO2, and the stirring was set to a reaction temperature of 120 C.Continuously pass CO2 to maintain the reaction pressure at 2MPa, react for 4h, cool to normal temperature, and slowly releaseTo the excess CO2 gas, 50% water of a molar amount of 3,3,3-trifluoroepoxypropane was added to the reaction solution, and the reaction was stirred at 50 C for about 24 hours to obtain 3,3,3-trifluoro. Crude product of propylene carbonate and 3,3,3-trifluoro-1,2-propanediol, analysis of reaction product distribution by gas chromatography, separation,Refined process to get the target product3,3,3-trifluoropropene carbonate and42.3 g of 3,3,3-trifluoro-1,2-propanediol was used to calculate the yield
Reference： [1]Patent: CN108178752,2018,A .Location in patent: Paragraph 0028; 0031; 0033; 0034; 0035; 0037; 0042; 0052
  • 3
  • [ 359-41-1 ]
  • [ 124-38-9 ]
  • [ 167951-80-6 ]
YieldReaction ConditionsOperation in experiment
95.4% With dmap; 1,2-dibromohexafluoropropane; C3H3BrClF3O; water; at 60 - 100℃; under 3750.38 Torr; for 16h;Autoclave; Add 3,3,3-trifluoroepoxy with a moisture content of 2000 ppm in a 50 mL stainless steel autoclave equipped with agitationPropane (33.6 g, 0.3 mol), 2-bromo-1,1,1-trifluoro-3-propanol (1.5 g, 7.5 mmol), 2,3-dibromo-1,1,1,2,3 ,3-Hexafluoropropane (4.6 g, 15 mmol), N-methylimidazole (1.2 g, 15 mmol), after sealing, the reactor was replaced twice with CO2.Turn on the stirring and heat to 100 C, continuously pass CO2 to keep the reaction pressure at 0.5MPa, react for 4h, then cool to normal temperature, slowExcess CO2 gas is released, and 20% of the molar amount of 3,3,3-trifluoroepoxypropane is added to the reaction solution at 60 C.The reaction was stirred for about 12 h to obtain a crude product of 3,3,3-trifluoropropene carbonate and 3,3,3-trifluoro-1,2-propanediol.The reaction product distribution analysis is carried out by chromatography, and the target product 3,3,3-trifluoropropene carbonate and 3,3 are obtained by vacuum distillation.A total of 44.2 g of 3-trifluoro-1,2-propanediol was used, and the yield was calculated.
With 3-bromo-1,1,1-trifluoropropan-2-ol; tetra-(n-butyl)ammonium iodide; In neat (no solvent); at 45℃; under 3750.38 Torr; for 24h;Autoclave; The chemical fixation of CO2 and epoxides were conducted in a 25 mL stainless steel autoclave equipped with a magnetic stirrer and automatic temperature control system. Typically, the reactor was charged with a certain amount of 3-BTFP (138.0 mg, 0.72 mmol), TBAI (264.1 mg, 0.72 mmol) and allyl glycidyl ether (14.3 mmol) successively at room temperature. Then an appropriate CO2 (0.3 MPa) was introduced into the reactor and the pressure was adjusted to 0.5 MPa at 45 oC. The autoclave was heated at this temperature for 24 h and the pressure was held constantly during the reaction. After the reaction was completed, the reactor was cooled to 0-10 oC in ice-water bath, and then the excess of CO2 was removed carefully to avoid the rest of the epoxide escaping with the gas. An aliquot of the sample was taken from the resultant mixture, and the yield and selectivity of the corressponding cyclic carbonate were determined by Shimadzu 2014C equipped with a FID detector and a DB-5 using 1,3,5-trimethyoxybenzene as internal standard. The residue was purified by silica gel column chromatography with ethyl acetate-petroleum ether as the eluent to afford the desired product. 2.2 Analytic data for products 4-Allyloxymethyl-1,3-dioxolan-2-one (2a)S1 Colorless oil 1H NMR (500 MHz, CDCl3): delta 5.83-5.92 (m, 1 H) , 5.22-5.31 (m, 2 H), 4.81-4.85 (m, 1 H) , 4.51 (t, J = 8.5 Hz, 1 H), 4.40 (dd, J = 8.5, 6.0 Hz, 1 H), 4.03-4.10 (m, 2 H), 3.66 (dddJ = 38.3, 11.0, 4.0 Hz, 2 H); 13C NMR (125 MHz, CDCl3): delta 154.9, 133.7, 117.9, 75.1, 72.6, 68.9, 66.3.
Reference： [1]New Journal of Chemistry,2019,vol. 43,p. 2583 - 2590
[2]Patent: CN108178752,2018,A .Location in patent: Paragraph 0036; 0037; 0038; 0039; 0040
[3]Tetrahedron Letters,2020,vol. 61

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Technical Information

• Acyl Group Substitution • Alcohols Convert Acyl Chlorides into Esters • Alcoholysis of Anhydrides • Amines Convert Esters into Amides • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Complex Metal Hydride Reductions • Convert Esters into Aldehydes Using a Milder Reducing Agent • Decarboxylation of 3-Ketoacids Yields Ketones • Deprotection of Cbz-Amino Acids • Ester Cleavage • Ester Hydrolysis • Grignard Reagents Transform Esters into Alcohols • Hantzsch Pyridine Synthesis • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Reactions with Organometallic Reagents • Reduction of an Ester to an Alcohol • Reduction of an Ester to an Aldehyde • Specialized Acylation Reagents-Carbodiimides and Related Reagents • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • Transesterification
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