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[ CAS No. 327-76-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
3d Animation Molecule Structure of 327-76-4
Chemical Structure| 327-76-4
Chemical Structure| 327-76-4
Structure of 327-76-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 327-76-4 ]

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Alternatived Products of [ 327-76-4 ]

Product Details of [ 327-76-4 ]

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 :

Calculated chemistry of [ 327-76-4 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

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

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.7

Safety of [ 327-76-4 ]

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:
GHS Pictogram:

Application In Synthesis of [ 327-76-4 ]

* 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 [ 327-76-4 ]

[ 327-76-4 ] Synthesis Path-Downstream   1~34

  • 3
  • [ 327-76-4 ]
  • [ 124-41-4 ]
  • [ 577-05-9 ]
YieldReaction ConditionsOperation 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.
  • 4
  • [ 327-76-4 ]
  • [ 5188-07-8 ]
  • [ 393-32-8 ]
  • 8
  • [ 327-76-4 ]
  • [ 22096-22-6 ]
  • [ 447-66-5 ]
  • 10
  • [ 327-76-4 ]
  • [ 654-55-7 ]
  • 12
  • [ 327-76-4 ]
  • [ 2375-94-2 ]
  • 14
  • [ 327-76-4 ]
  • [ 100-67-4 ]
  • [ 643-83-4 ]
  • 18
  • [ 327-76-4 ]
  • [ 108-46-3 ]
  • [ 42874-02-2 ]
  • 20
  • [ 327-76-4 ]
  • [ 7664-93-9 ]
  • [ 7697-37-2 ]
  • [ 654-55-7 ]
  • 21
  • [ 327-76-4 ]
  • sodium benzylate [ No CAS ]
  • [ 395-72-2 ]
  • 22
  • [ 327-76-4 ]
  • [ 98-80-6 ]
  • 2,4-bis(trifluoromethyl)-1,1'-biphenyl [ No CAS ]
  • 23
  • [ 327-76-4 ]
  • [ 434-98-0 ]
  • 26
  • [ 327-76-4 ]
  • [ 27260-64-6 ]
  • [ 63430-01-3 ]
YieldReaction ConditionsOperation 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.
  • 27
  • [ 327-76-4 ]
  • 5-(2-chloro-3,5-bis(trifluoromethyl)phenyl)-4-((4-(2-fluorophenyl)pyridin-3-yl)methyl)-3-(furan-2-yl)-4,5-dihydro-1,2,4-oxadiazole [ No CAS ]
  • 28
  • [ 327-76-4 ]
  • 5-(2-chloro-3,5-bis(trifluoromethyl)phenyl)-4-((4-(2,6-difluorophenyl)pyridin-3-yl)methyl)-3-(furan-2-yl)-4,5-dihydro-1,2,4-oxadiazole [ No CAS ]
  • 29
  • [ 327-76-4 ]
  • (S)-5-(2-chloro-3,5-bis(trifluoromethyl)phenyl)-4-((4-(2,6-difluorophenyl)pyridin-3-yl)methyl)-3-(furan-2-yl)-4,5-dihydro-1,2,4-oxadiazole [ No CAS ]
  • (R)-5-(2-chloro-3,5-bis(trifluoromethyl)phenyl)-4-((4-(2,6-difluorophenyl)pyridin-3-yl)methyl)-3-(furan-2-yl)-4,5-dihydro-1,2,4-oxadiazole [ No CAS ]
  • 30
  • [ 327-76-4 ]
  • C21H12ClF7N2 [ No CAS ]
  • 31
  • [ 327-76-4 ]
  • C21H11ClF8N2 [ No CAS ]
  • 32
  • [ 327-76-4 ]
  • [ 68-12-2 ]
  • 2-chloro-3,5-bis(trifluoromethyl)benzaldehyde [ No CAS ]
  • 33
  • [ 31928-48-0 ]
  • [ 81290-20-2 ]
  • [ 327-76-4 ]
  • 34
  • [ 327-76-4 ]
  • [ 100-67-4 ]
  • [ 50594-28-0 ]
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