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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+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 327-76-4 | MDL No. : | MFCD01631638 |
Formula : | C8H3ClF6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XIVDTLKMHDHQCB-UHFFFAOYSA-N |
M.W : | 248.55 | Pubchem ID : | 2773209 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.46 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.75 cm/s |
Log Po/w (iLOGP) : | 2.26 |
Log Po/w (XLOGP3) : | 4.32 |
Log Po/w (WLOGP) : | 6.68 |
Log Po/w (MLOGP) : | 4.94 |
Log Po/w (SILICOS-IT) : | 4.56 |
Consensus Log Po/w : | 4.55 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.27 |
Solubility : | 0.0135 mg/ml ; 0.0000541 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.03 |
Solubility : | 0.023 mg/ml ; 0.0000925 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.79 |
Solubility : | 0.00401 mg/ml ; 0.0000161 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.7 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P210-P261-P303+P361+P353-P305+P351+P338-P405-P501 | UN#: | 1993 |
Hazard Statements: | H225-H315-H319-H335 | 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 |
---|---|---|
73% | In tetrahydrofuran; at 0 - 50℃; for 6h; | [0199] To a solution of 95 (25.0 g, 0.10 mol) in anhy. THF (150 mL) was added NaOCH3 (7.0 g, 0.13 mol) at 0C. The mixture was then heated at 50C for 6 h. After cooling to 25C, the reaction mixture was quenched with sat. NH4C1, diluted with EtOAc, washed with brine, and concentrated in vacuo to afford crude methyl ether 96 (17.93 g, 73%) as a colorless liquid. This product was sufficiently pure to be used directly in subsequent reaction. 1H NMR (400 MHz, CDC13) : 8 7.83 (1H, s), 7.77 (1H, d, J = 8. 4 Hz), 7.09 (1H, d, J= 8.4 Hz), 3.97 (3H, s) ppm. A solution of methyl ether 96 (9.98 g, 0.04 mol) in anhyrous CH2C12 (150 mL) was cooled to-78C and treated with BBr3 (6.0 mL, 0.063 mol). The resultant brown mixture was stirred for 1 h at-78C, and then warmed up to 25C over 4 h, and then quenched with water. The organic layer was separated and washed with sat. NaHCO3 and brine, dried over Na2S04, concentrated to-13 mL in vacuo below 0C and used directly in the following substitution reaction. Take this solution (ca. 1.15 mL) and diluted with DMF (8 mL), and then treated with K2CO3 (1.27 g) and bromide 79 (1.72 g). The resultant mixture was stirred at room temperature for 1 h, diluted with EtOAc, washed with water and brine, dried over Na2S04, and concentrated in vacuum. The residue was purified by flash chromatography (5: 95 EtOAc/hexanes) on silica gel and then recrystallized with 10 % EtOAc/hexanes to give pure ester 97 as a white solid. 1H NMR (400 MHz, DMSO-d6) : No. 8. 60 (1H, d, J= 2.2 Hz), 8.17 (1H, dd, J= 8.6, 2.2 Hz), 7.96 (1H, s), 7.91 (1H, d, J= 8.6 Hz), 7. 84 (1H, d, J= 8.2 Hz), 7.74 (1H, t, J= 7.8 Hz), 7.38 (1H, d, J= 9.0 Hz), 6.40 (1H, s), 4.19 (2H, m), 1.11 (3H, t, J = 7.2 Hz) ppm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | With antimonypentachloride; | EXAMPLE 6 2 ml of antimony pentachloride are added to 348 g (1 mol) of 4-chloro-1,3-bis-(trichloromethyl)-benzene and 249 g (1 mol) of <strong>[327-76-4]4-chloro-1,3-bis-(trifluoromethyl)-benzene</strong>, in a 1 l three-necked flask. Hydrogen chloride is passed in until the solution is saturated and the solution is then stirred for 2.5 hours at 130 C under a weak stream of hydrogen chloride. The reaction mixture is subjected to fractional distillation; 281 g (which corresponds to a yield of 47%) of 1-trifluoromethyl-5-trichloromethyl-2-chloro-benzene are isolated at a boiling point12 of 116 C. |
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