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[ CAS No. 1835-65-0 ] {[proInfo.proName]}

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Chemical Structure| 1835-65-0
Chemical Structure| 1835-65-0
Structure of 1835-65-0 * Storage: {[proInfo.prStorage]}
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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 [ 1835-65-0 ]

CAS No. :1835-65-0 MDL No. :MFCD00001774
Formula : C8F4N2 Boiling Point : -
Linear Structure Formula :- InChI Key :OFLRJMBSWDXSPG-UHFFFAOYSA-N
M.W : 200.09 Pubchem ID :74600
Synonyms :

Calculated chemistry of [ 1835-65-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.7
TPSA : 47.58 Ų

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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 3.67
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 3.51
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.623 mg/ml ; 0.00312 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.84 mg/ml ; 0.0042 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0407 mg/ml ; 0.000203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 1835-65-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1835-65-0 ]

* 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.

  • Upstream synthesis route of [ 1835-65-0 ]
  • Downstream synthetic route of [ 1835-65-0 ]

[ 1835-65-0 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 126-33-0 ]
  • [ 1953-99-7 ]
  • [ 1835-65-0 ]
YieldReaction ConditionsOperation in experiment
74% With potassium fluoride In water Example A
3,4,5,6-Tetrafluorophthalonitrile
Anhydrous potassium fluoride (11.0 kg) is added to a 50 gallon stainless steel reactor.
The salt is dried under 28 inches vacuum at 115°-138° C. for 48 hours.
The salt is cooled to 100° C. and tetramethylenesulfone (19 liters) added followed by tetrachlorophthalonitrile (4.74 kg).
The mixture is heated with stirring to 156° C. over a 30 minute period.
Heating with vigorous agitation is continued for another 2.5 hours at 135°-162° C.
The mixture was cooled to 31° C. (15 minutes) and ice (69 kg) and demineralized water (119 liters) were added.
The resulting mixture was stirred 1.5 hours before centrifuging to collect crude product which was washed with demineralized water (120 liters).
The crude product was transferred back into the 50 gallon stainless steel still and demineralized water (100 liters) added.
The mixture was steam distilled until 80 liters of distillate were collected.
The distillate was cooled to 0°-5° C. and the product collected on a centrifuge.
The crystals were washed with demineralized water (2*90 liters) to give 2.82 kg wet product: LOD 6.4percent; calculated yield: 74percent.
A small sample was dried under vacuum for two days at room temperature; mp 81°-83° C.
Reference: [1] Patent: US4782180, 1988, A,
  • 2
  • [ 1953-99-7 ]
  • [ 1835-65-0 ]
Reference: [1] Patent: CN105732425, 2016, A, . Location in patent: Page/Page column 0011
  • 3
  • [ 1953-99-7 ]
  • [ 455-32-3 ]
  • [ 1835-65-0 ]
Reference: [1] Patent: US6392084, 2002, B1, . Location in patent: Page column 15,16
[2] Patent: US6392084, 2002, B1, . Location in patent: Page column 16
  • 4
  • [ 1953-99-7 ]
  • [ 1835-65-0 ]
Reference: [1] Patent: JP2005/112745, 2005, A, . Location in patent: Page/Page column 8
  • 5
  • [ 1953-99-7 ]
  • [ 1835-65-0 ]
Reference: [1] Kogyo Kagaku Zasshi, [2] Kogyo Kagaku Zasshi, 1970, vol. 73, p. 447 - 448[3] C.A., 1970, vol. 72, p. 133351
[4] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
  • 6
  • [ 827-08-7 ]
  • [ 544-92-3 ]
  • [ 1835-65-0 ]
Reference: [1] Journal of the Chemical Society, 1965, p. 3372 - 3379
  • 7
  • [ 827-08-7 ]
  • [ 1835-65-0 ]
Reference: [1] Journal of the Chemical Society, [2] Journal of the Chemical Society, 1965, p. 3372
[3] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
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