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[ CAS No. 652-36-8 ] {[proInfo.proName]}

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Chemical Structure| 652-36-8
Chemical Structure| 652-36-8
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Miller, Lars ;

Abstract: This work explores the synthesis and characterization of redox active rare-earth (RE) metal–organic frameworks (MOFs). MOFs are of interest due to their unique properties including permanent porosity, high surface area, and stability. Redox active MOFs have shown promise in a variety of applications including catalysis and molecular electronics. The second chapter will explore materials composed of Ce(IV) clusters bridged by ditopic carboxylate-based linkers. The synthesis of a series of UiO-66 analogues using the redox active metal Ce(IV) is completed with the original linker benzene-1,4-dicarboxylic acid as well as with various functionalized linkers including: 2-aminobenzene-1,4-dicarboxylic acid, 2-fluorobenzene1,4-dicarboxylic acid, 2-bromobenzene-1,4-dicarboxylic acid, 2,5-dihydroxybenzene-1,4- dicarboxylic acid, and 2,3,5,6-tetrafluorobenzene-1,4-dicarboxylic acid. The electrochemical differences between the analogues is explored via cyclic voltammetry. The third chapter delves into the synthesis of a series of redox active MOFs using the tetratopic tetrathiaflvalene-3,4,5,6-tetrakis(4-benzoic acid) (TTFTBA) redox active linker. Synthesis of a 3D cluster based MOF is attempted using Ce(III/IV), Yb(III), and Lu(III). Two new MOFs with shp topology are synthesized using TTFTBA and Yb(III) or Lu(III). The materials are characterized, and their redox properties are explored.

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Product Details of [ 652-36-8 ]

CAS No. :652-36-8 MDL No. :MFCD00012301
Formula : C8H2F4O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WFNRNCNCXRGUKN-UHFFFAOYSA-N
M.W : 238.09 Pubchem ID :69549
Synonyms :

Calculated chemistry of [ 652-36-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.19
TPSA : 74.6 ?2

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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.68
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 2.89
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 2.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.33
Solubility : 1.11 mg/ml ; 0.00467 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.671 mg/ml ; 0.00282 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.27
Solubility : 1.28 mg/ml ; 0.00538 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 652-36-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 652-36-8 ]

* 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 [ 652-36-8 ]

[ 652-36-8 ] Synthesis Path-Downstream   1~3

  • 2
  • [ 82410-79-5 ]
  • [ 652-36-8 ]
  • 2C8HF4O4(1-)*C16H20N4(2+) [ No CAS ]
  • 3
  • [ 82410-79-5 ]
  • [ 652-36-8 ]
  • [ 7732-18-5 ]
  • [ 20427-59-2 ]
  • C8F4O4(2-)*Cu(2+)*3H2O*2C16H18N4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% With ammonia; In ethanol; at 20.0℃;Sonication; General procedure: A mixture of Cu(OH)2 (9.8 mg, 0.1 mmol), H2tfBDC (47.6 mg, 0.2 mmol), 1,2-bix (23.8 mg, 0.1 mmol), EtOH (5 ml) and distilled water (5 ml) were loaded into a 25 ml beaker, and were slowly added ammonia under the condition of ultrasonic until a clear homogeneous solution was obtained. Then the solution was allowed to stand at room temperature for slow evaporation over 3 days. Blue crystals of 1 were isolated after washed with acetone, and dried in the air. Yield: 83%.
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