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[ CAS No. 2105-94-4 ] {[proInfo.proName]}

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Chemical Structure| 2105-94-4
Chemical Structure| 2105-94-4
Structure of 2105-94-4 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Jordan Hobbs ; Calum J. Gibb ; Richard. J. Mandle DOI:

Abstract: Polar liquid crystals possess three dimensional orientational order coupled with unidirectional electric polarity, yielding fluid ferroelectrics. Such polar phases are generated by rod-like molecules with large electric dipole moments. 2,5-Disubstituted 1,3-dioxane is commonly employed as a polar motif in said systems, and here we show this to suffer from thermal instability as a consequence of equatorial-trans to axial-trans isomerism at elevated temperatures. We utilise isosteric building blocks as potential replacements for the 1,3- dioxane unit, and in doing so we obtain new examples of fluid ferroelectric systems. For binary mixtures of certain composition, we observe the emergence of a new fluid antiferroelectric phase - a finding not observed for either of the parent molecules. Our study also reveals a critical tipping point for the emergence of polar order in otherwise apolar systems. These results hint at the possibility for uncovering new highly ordered polar LC phases and delineate distinct transition mechanisms in orientational and polar ordering.

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Product Details of [ 2105-94-4 ]

CAS No. :2105-94-4 MDL No. :MFCD00011722
Formula : C6H4BrFO Boiling Point : -
Linear Structure Formula :- InChI Key :RYVOZMPTISNBDB-UHFFFAOYSA-N
M.W : 191.00 Pubchem ID :2724981
Synonyms :

Calculated chemistry of [ 2105-94-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.12
TPSA : 20.23 ?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) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.17
Solubility : 0.128 mg/ml ; 0.000669 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.377 mg/ml ; 0.00197 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.211 mg/ml ; 0.00111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 2105-94-4 ]

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

Application In Synthesis of [ 2105-94-4 ]

* 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 [ 2105-94-4 ]

[ 2105-94-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2105-94-4 ]
  • [ 212386-71-5 ]
  • [ 1241826-69-6 ]
YieldReaction ConditionsOperation in experiment
67% With sodium carbonate;palladium on activated charcoal; In solmix; for 6h;Reflux; Inert atmosphere; Preparation of 4'-ethoxy-2',3,3'-trifluorobiphenyl-4-ol (T-5) The compound (T-3) (88.8 g) obtained in the above procedure, 4-bromo-2-fluorophenol (T-4) (76.4 g), sodium carbonate (50.8 g) and Pd-C (NX type) (0. 21 g) were dissolved in Solmix (400 ml) and the mixture was heated to reflux for 6 hours under an atmosphere of nitrogen. After the completion of the reaction, the reaction mixture was filtered through Celite, and the filtrate was extracted with toluene. The organic layer was washed with an aqueous 2N-sodium hydroxide solution, a saturated aqueous solution of sodium hydrogencarbonate, water and brine, and then dried over anhydrous magnesium sulfate. The solution was concentrated under reduced pressure to leave pale brown solids. Recrystallization (heptane:toluene= 4:1 by volume) gave 4'-ethoxy-2',3,3'-trifluorobiphenyl-4-ol (T-5) as colorless powders (72.0 g) in 67% yield.
  • 2
  • [ 3512-75-2 ]
  • [ 2105-94-4 ]
  • [ 1056462-15-7 ]
  • 3
  • [ 2105-94-4 ]
  • [ 279263-10-4 ]
  • 4
  • [ 2895-21-8 ]
  • [ 2105-94-4 ]
  • 2-(4-bromo-2-fluoro-phenoxy)-N-isopropylacetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With potassium carbonate; In 1,4-dioxane; at 80℃; for 18h;Inert atmosphere; To a stirred solution of 4-bromo-2-fluorophenol (110 muL, 1.0 mmol) and potassium carbonate (553 mg, 4.0 mmol) in 1,4-dioxane (5.0 mL) at r.t. under N2 was added <strong>[2895-21-8]2-chloro-N-isopropylacetamide</strong> (176 mg, 1.30 mmol) and the reaction heated at 80 ^C for 18 h. The solvents were removed under reduced pressure and the residue partitioned between EtOAc (20 mL) and H2O (20 mL). The layers were separated and the aqueous portion extracted with EtOAc (2 x 15 mL). The combined organics were dried (phase separator) and concentrated. The crude product was purified by flash column chromatography (SiO2, eluting with 30-60% EtOAc in Pet. Ether) giving 2-(4-bromo-2- fluoro-phenoxy)-N-isopropylacetamide (307 mg, 0.95 mmol, 95% yield) as a brown oil. LC-MS (ES+, Method C): 2.80 min, m/z 292.0 [M+H]+.
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