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[ CAS No. 80172-04-9 ] {[proInfo.proName]}

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Chemical Structure| 80172-04-9
Chemical Structure| 80172-04-9
Structure of 80172-04-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 80172-04-9 ]

CAS No. :80172-04-9 MDL No. :MFCD00153280
Formula : C7H2F6 Boiling Point : -
Linear Structure Formula :- InChI Key :WIMUDCCCIFLMQO-UHFFFAOYSA-N
M.W : 200.08 Pubchem ID :2777014
Synonyms :

Calculated chemistry of [ 80172-04-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.32
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 5.54
Log Po/w (MLOGP) : 4.63
Log Po/w (SILICOS-IT) : 4.14
Consensus Log Po/w : 3.89

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.0968 mg/ml ; 0.000484 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.333 mg/ml ; 0.00167 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.13
Solubility : 0.015 mg/ml ; 0.0000748 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 80172-04-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 80172-04-9 ]

* 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.

  • Upstream synthesis route of [ 80172-04-9 ]
  • Downstream synthetic route of [ 80172-04-9 ]

[ 80172-04-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 50594-82-6 ]
  • [ 80172-04-9 ]
YieldReaction ConditionsOperation in experiment
75% With potassium fluoride; nitrobenzene In sulfolane at 200 - 220℃; for 17 h; Example 3; Preparation method of 3,4,5-trifluorobenzotrifluoride; 860 g of dry sulpholane and 524 g of dry KF were initially charged with exclusion of moisture in an autoclave, and 500 g of 3,4,5-trichlorobenzotrifluoride, 5 g of nitrobenzene and 25 g of CNC catalyst were added. The vessel was sealed and the mixture subsequently heated to 200° C. for 5 h and then to 220° C. for a further 12 h. During the reaction, a maximum total pressure of 9 bar arose. The mixture was then cooled to 20° C. and decompressed into a cooled receiver. The product was distilled off at standard pressure. After redistillation of the crude product, 300 g of 3,4,5-trifluorobenzotrifluoride (75percent of theory) were obtained as a colourless liquid.
Reference: [1] Patent: US2006/9643, 2006, A1, . Location in patent: Page/Page column 5
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