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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 34486-06-1 | MDL No. : | MFCD08061317 |
Formula : | C6H4F3NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XXRUAAOADAPPII-UHFFFAOYSA-N |
M.W : | 163.10 | Pubchem ID : | 10154195 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 31.26 |
TPSA : | 33.12 Ų |
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) : | -6.05 cm/s |
Log Po/w (iLOGP) : | 1.45 |
Log Po/w (XLOGP3) : | 1.75 |
Log Po/w (WLOGP) : | 2.96 |
Log Po/w (MLOGP) : | 1.33 |
Log Po/w (SILICOS-IT) : | 1.89 |
Consensus Log Po/w : | 1.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.29 |
Solubility : | 0.834 mg/ml ; 0.00511 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.06 |
Solubility : | 1.41 mg/ml ; 0.00866 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.33 |
Solubility : | 0.77 mg/ml ; 0.00472 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.39 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P301+P310-P305+P351+P338 | UN#: | 2811 |
Hazard Statements: | H301-H319 | Packing Group: | Ⅲ |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80.8% | With potassium hydroxide In <i>tert</i>-butyl alcohol at 70℃; for 8 h; | (3), 1500 g of t-butanol, 140 g of potassium hydroxide and 2-chloro-6-trifluoromethylpyridine prepared in step (2) were added to a 3 L reaction flask, and the temperature was raised to 70 ° C,Insulation reaction 8 hours,After completion of the reaction, tert-butanol was removed under reduced pressure, 550 g of ethyl acetate and 550 g of water were added and stirred,The organic layer was washed with 370 g of saturated brine, dried over 100 g of anhydrous sodium sulfate, and the ethyl acetate was removed by steaming To give crude 172.4 g;(4), the crude product prepared in step (3) was added to 150 g of ethyl acetate, heated to 70 ° C, stirred and dissolved, and 1200 g of petroleum ether was added dropwise,After the addition of petroleum ether, the mixture was cooled to 2 ° C, solid crystals were precipitated, and the solid was filtered. The solid was washed with 50 g of petroleum ether and dried at 70 ° C,To obtain 131.2 g of 2-hydroxy-6-trifluoromethylpyridine as a pale yellow solid powder in a yield of 80.8percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With hydrogenchloride In water | EXAMPLE 8 This Example illustrates the preparation of 2-hydroxy-6-trifluoromethylpyridine by reacting a 95:5 mixture of 2-fluoro-6-trifluoromethylpyridine and 2-chloro-6-trifluoromethylpyridine with aqueous potassium hydroxide at 115-130° C. Potassium hydroxide flake (95percent, 25.9 g, 2.22 mole equivalents) and water (24.6 g, 6.84 mole equivalents) were charged to a 250 ml round bottomed flask fitted with a condenser, agitator and (contents thermometer. The contents were stirred to give a solution and heated to 130° C. (reflux). A mixture of 2-fluoro-6-trifluoromethylpyridine (99.2percent, 31.6 g, 0.95 mole equivalents) and 2-chloro-6-trifluoromethylpyridine (100percent, 1.8 g, 0.05 mole equivalents) was add d dropwise over 1 hour maintaining a gentle reflux (115-120° C.). When the addition was complete the reaction mixture was held for 4 hours at 115° C. (reflux). The reaction mixture was cooled to 50° C. and water (79 g) added. Hydrochloric acid (approximately 27.4 g, 36percent strength) was then added dropwise over 30 minutes maintaining a temperature of 50° C. to give a pH of 5. The resulting slurry was stirred for a further 10 minutes at 50° C. and then cooled to 0-5° C. and the pH readjusted to 5. The slurry was held for a further 30 minutes at 0-5° C. The product was filtered and displacement washed with water (37 g). The title product was then dried under vacuum at 40° C.: isolated dry weight 31.7 g, yield 97percent (assuming a product strength of 100percent). |
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