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

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Chemical Structure| 167951-80-6
Chemical Structure| 167951-80-6
Structure of 167951-80-6 * Storage: {[proInfo.prStorage]}

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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 : No data available
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:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
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   1~1

  • 1
  • [ 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
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