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[ CAS No. 771-61-9 ] {[proInfo.proName]}

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Chemical Structure| 771-61-9
Chemical Structure| 771-61-9
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Product Citations

Product Citations

Halynne R. Lamontagne ; Mélanie Cyr ; Mário C. Vebber , et al. DOI:

Abstract: Organic thin-film transistors (OTFTs) are an emerging platform for rapid, point-of-source detection and speciation of Δ9 -tetrahydrocannabinol (THC) and cannabidiol (CBD). (F5PhO)2-F16-SiPc semiconductor was implemented into high performance, air-stable n-type bottom gate, bottom contact OTFTs, however, the resulting device performance changes in response to THC and CBD were negligible. We explored the orientation of the corresponding thin films by synchrotron-based grazing incidence wide-angle X-ray scattering (GIWAXS) and angle-dependent near-edge X-ray absorption fine structure (NEXAFS), as well as polarized Raman microscopy. These techniques demonstrate for the first time that (F5PhO)2-F16-SiPc molecules are at a 45–48° orientation to the substrate; comparable to other reported R2-SiPcs. This orientation did not change upon exposure to THC and CBD, which has previously been reported for phthalocyanine-based OTFT cannabinoid sensors. The presence of two bulky axial groups, along with the absence of hydrogens in the molecule and the low reactivity of the silicon atom likely causes the lack of interaction with the cannabinoids. While (F5PhO)2-F16-SiPc may be a successfully air-stable n-type semiconductor for OTFTs, the structural changes performed to make it air stable over traditional nonfluorinated silicon MPcs, are likely responsible for its lack of response to cannabinoid exposure.

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Product Details of [ 771-61-9 ]

CAS No. :771-61-9 MDL No. :MFCD00002156
Formula : C6HF5O Boiling Point : -
Linear Structure Formula :- InChI Key :XBNGYFFABRKICK-UHFFFAOYSA-N
M.W : 184.06 Pubchem ID :13041
Synonyms :
Chemical Name :2,3,4,5,6-Pentafluorophenol

Calculated chemistry of [ 771-61-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.26
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) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 3.23
Log Po/w (WLOGP) : 4.19
Log Po/w (MLOGP) : 3.64
Log Po/w (SILICOS-IT) : 3.53
Consensus Log Po/w : 3.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.0757 mg/ml ; 0.000411 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.0865 mg/ml ; 0.00047 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.22
Solubility : 0.111 mg/ml ; 0.000604 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 771-61-9 ]

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 [ 771-61-9 ]

* 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 [ 771-61-9 ]

[ 771-61-9 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 771-61-9 ]
  • [ 34622-39-4 ]
  • [ 78664-72-9 ]
  • 2
  • [ 6624-49-3 ]
  • [ 771-61-9 ]
  • [ 197895-16-2 ]
  • 3
  • [ 771-61-9 ]
  • [ 32926-43-5 ]
  • [ 396728-17-9 ]
  • 4
  • [ 771-61-9 ]
  • [ 35737-10-1 ]
  • [ 149303-38-8 ]
  • 5
  • [ 771-61-9 ]
  • [ 51146-57-7 ]
  • pentafluorophenyl (R)-2-(4-isobutylphenyl)propionate [ No CAS ]
  • 6
  • [ 771-61-9 ]
  • [ 2456-81-7 ]
  • 4-(pyrrolidino)pyridinium pentafluorophenate pentafluorophenol [ No CAS ]
  • 7
  • [ 14154-42-8 ]
  • [ 771-61-9 ]
  • pentauorophenoxy aluminum phthalocyanine [ No CAS ]
  • 8
  • [ 771-61-9 ]
  • [ 1835-65-0 ]
  • 5,6-bis(pentafluorophenoxy)-4,7-difluoro-2H-isoindole [ No CAS ]
  • 9
  • [ 771-61-9 ]
  • [ 1835-65-0 ]
  • 4,5-bis(pentafluorophenoxy)-3,6-difluorophthalonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
70.83% With potassium fluoride; at 20℃; for 48h;Cooling with ice; First raw material 4,5-bis (pentafluorophenyl) -3,6-difluoro-phthalonitrile were prepared as follows: A 200ml reaction vessel equipped with a dropping funnel and a thermometer <strong>[1835-65-0]tetrafluorophthalonitrile</strong> 20.1 g ( 100.45mmol), potassium fluoride 13.99g (240.79mmol), was added to the methyl isobutyl ketone 130ml.After cooling with an ice-bath, conducted from the dropping funnel, was added slowly a solution of pentafluorophenol 37.0g (201.02mmol) of methyl isobutyl ketone 70 ml, then the reaction was stirred for 2 days at room temperature It was.Except inorganic salt and the reaction solution was filtered, washed with water using a separatory funnel, was dehydrated with anhydrous sodium sulfate, the reaction solution was concentrated in an evaporator.The concentrate, by re-precipitation purification with toluene / hexane solvent, 4,5-bis (pentafluorophenyl) -3,6-difluoro phthalonitrile, 70.83percent yield (37.4g, 70.81mmol obtained in).
  • 10
  • [ 771-61-9 ]
  • [ 13122-90-2 ]
  • C29H27F5N2O5 [ No CAS ]
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