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[ CAS No. 91742-21-1 ] {[proInfo.proName]}

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Chemical Structure| 91742-21-1
Chemical Structure| 91742-21-1
Structure of 91742-21-1 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Dodangodage Ishara Senadheera ; Orlando Carrillo-Bohorquez ; Ernest O. Nachaki , et al. DOI:

Abstract: Sodium-ion batteries (NIBs) are promising systems for large-scale energy storage solutions; yet, further enhancements are required for their commercial viability. Improving the electrochemical performance of NIBs goes beyond the chemical description of the electrolyte and electrode materials as it requires a comprehensive understanding of the underlying mechanisms that govern the interface between electrodes and electrolytes. In particular, the decomposition reactions occurring at these interfaces lead to the formation of surface films. Previous work has revealed that the solvation structure of cations in the electrolyte has a significant influence on the formation and properties of these surface films. Here, an experimentally validated molecular dynamics study is performed on a 1 M NaTFSI salt in glymes of different lengths placed between two graphite electrodes having a constant bias potential. The focus of this study is on describing the solvation environment around the sodium ions at the electrode–electrolyte interface as a function of glyme chain length and applied potential. The results of the study show that the diglyme/TFSI system presents features at the interface that significantly differ from those of the triglyme/TFSI and tetraglyme/TFSI systems. These computational predictions are successfully corroborated by the experimentally measured capacitance of these systems. In addition, the dominant solvation structures at the interface explain the electrochemical stability of the system as they are consistent with cyclic voltammetry characterization.

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Product Details of [ 91742-21-1 ]

CAS No. :91742-21-1 MDL No. :MFCD14156021
Formula : C2F6NNaO4S2 Boiling Point : -
Linear Structure Formula :- InChI Key :YLKTWKVVQDCJFL-UHFFFAOYSA-N
M.W : 303.14 Pubchem ID :11077530
Synonyms :

Calculated chemistry of [ 91742-21-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 11.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.4
TPSA : 85.04 ?2

Pharmacokinetics

GI absorption : High
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) : -7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 5.74
Log Po/w (MLOGP) : 0.07
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 1.77

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.29
Solubility : 1.57 mg/ml ; 0.00516 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.595 mg/ml ; 0.00196 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.55
Solubility : 8.48 mg/ml ; 0.028 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.8

Safety of [ 91742-21-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 91742-21-1 ]

* 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 [ 91742-21-1 ]
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