1835-65-0|3,4,5,6-Tetrafluorophthalonitrile| Ambeed

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Quality Control of [ 1835-65-0 ] Purity: 97% SDS Specification

COA

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Product Citations Show More

Metal Phthalocyanines Encapsulated in Faujasite Zeolites for Gas-Phase CO Oxidation

Iaia, Ethan P ; Rana, Ganesh R ; Soyemi, Ademola ; Shrestha, Ambar B ; Martin, Mary Elizabeth S ; Groeber, Jenna L , et al.

DOI: 10.1021/acsanm.4c02406 ACS Appl. Nano Mater.,2024,7(16):18824-18840.

Abstract: Existing metal-containing porous catalysts have inherent heterogeneity in metal species, rendering it difficult to compare reactivity across varied catalyst formulations without first developing active site quantification protocols. The supercages of faujasite zeolites (FAU) are large enough to confine metal phthalocyanines (MPCs), together serving as a well-defined active center for experimental and computational catalyst characterization. Deviations in zeolite synthesis conditions from prior literature were required to obtain phase-pure FAU. Metal perchloro-, perfluoro-, and perhydrogenated phthalocyanines (MPCCl₁₆, MPCF₁₆, and MPC; M = Cr, Mn, Fe, Co, Ni, Cu, and Zn) were encapsulated into FAU zeolites via hydrothermal synthesis (MPC@FAU) and deposited onto the external surfaces by postsynthetic deposition (MPC/FAU). These MPC@FAU catalysts were tested as catalysts for CO oxidation with dioxygen at 298 K and their reactivity compared to that of silica-supported PdAu nanoparticles and cobalt−nitrogen-doped carbon (Co−N−C). Initial CO₂ site time yields were greater than the analogous metal-ion-exchanged zeolites (by ∼50×). However, this initial activity decreased with time on stream for all MPC samples tested, and the cause of this deactivation is explored herein. Stable CO₂ formation rates with time on stream observed over PdAu/SiO₂ and Co−N−C suggest that deactivation observed over MPC@FAU samples is distinct and not an artifact of the experimental apparatus. Density functional theory calculations suggest an O₂-activation mechanism, aided by the coadsorption of CO on the pyrrole N of the MPC and an axial ligand that can provide additional electron density to reduce the barrier for O₂ bond breaking; this reaction mechanism is distinct from that over structurally similar metalnitrogen-doped carbons. Nevertheless, the reactivity of MPC@FAU catalysts for gas-phase CO oxidation with dioxygen at ambient temperature indicates that they may share similar functionality to metal−nitrogen-doped carbons and have the potential to serve as model catalysts for gas-phase chemistries.

Keywords: molecular complexes ; zeolites ; oxidation ; deactivation ; carbon monoxide ; mechanism

Purchased from AmBeed: 1835-65-0

(F5PhO)2-F16-SiPc as an air-stable, high-performance n-type semiconductor with poor cannabinoid sensing capabilities

Halynne R. Lamontagne ; Mélanie Cyr ; Mário C. Vebber ; Sufal Swaraj ; Cory S. Harris ; Jaclyn L. Brusso , et al.

DOI: 10.1039/D4LF00147H RSC Appl. Interfaces,2024,1,1222-1232.

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.

Purchased from AmBeed: 771-61-9 ; 1835-65-0

Product Details of [ 1835-65-0 ]

CAS No. :	1835-65-0
Formula :	C₈F₄N₂
M.W :	200.09
SMILES Code :	FC1=C(F)C(C#N)=C(C#N)C(F)=C1F
MDL No. :	MFCD00001774
InChI Key :	OFLRJMBSWDXSPG-UHFFFAOYSA-N
Pubchem ID :	74600

Safety of [ 1835-65-0 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302+H312+H332-H315-H319-H335
Precautionary Statements:	P261-P280-P305+P351+P338

Computational Chemistry of [ 1835-65-0 ] Show Less

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 ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	47.58 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.03
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	1.76
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.67
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.46
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	3.51
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.49

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.51
Solubility	0.623 mg/ml ; 0.00312 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.38
Solubility	0.84 mg/ml ; 0.0042 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.69
Solubility	0.0407 mg/ml ; 0.000203 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.27 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	2.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.9

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.

Downstream synthetic route of [ 1835-65-0 ]

[ 1835-65-0 ] Synthesis Path-Downstream 1~35

1
[ 1835-65-0 ]
[ 100-66-3 ]
2,5,6-Trifluoro-4'-methoxy-biphenyl-3,4-dicarbonitrile [ No CAS ]
2,5,6-Trifluoro-2'-methoxy-biphenyl-3,4-dicarbonitrile [ No CAS ]

References: [1]Journal of the Chemical Society. Chemical communications,1980,p. 566 - 568.

2
[ 1835-65-0 ]
[ 150-78-7 ]
2,5,6-Trifluoro-2',5'-dimethoxy-biphenyl-3,4-dicarbonitrile [ No CAS ]

References: [1]Journal of the Chemical Society. Chemical communications,1980,p. 566 - 568.

3
[ 1835-65-0 ]
[ 151-10-0 ]
2,5,6-Trifluoro-2',6'-dimethoxy-biphenyl-3,4-dicarbonitrile [ No CAS ]
2,5,6-Trifluoro-2',4'-dimethoxy-biphenyl-3,4-dicarbonitrile [ No CAS ]

References: [1]Journal of the Chemical Society. Chemical communications,1980,p. 566 - 568.

4
[ 1835-65-0 ]
[ 75-16-1 ]
methyltrifluorophthalonitrile [ No CAS ]

References: [1]Journal of Organometallic Chemistry,1986,vol. 302,p. 147 - 152.

5
[ 827-08-7 ]
[ 544-92-3 ]
[ 1835-65-0 ]

References: [1]Journal of the Chemical Society,1965,p. 3372 - 3379.

6
[ 1835-65-0 ]
[ 652-03-9 ]

Yield	Reaction Conditions	Operation in experiment
	In water;	EXAMPLE 2 Synthesis of tetrafluorophthalic acid In 60.0 g of an aqueous solution containing sulfuric acid in a concentration of 70.0percent by weight, 20.0 g (0.100 mol) of the <strong>[1835-65-0]tetrafluorophthalonitrile</strong> obtained in Example 1 was stirred and heated at 157° to 162° C. for 15 hours. The resultant reaction solution was diluted by addition of 15 g of water. The diluted reaction solution was left cooling. The resultant slurry was mixed with 100 ml of ether to extract tetrafluorophthalic acid in the organic layer. This extraction was repeated twice. The ether layer consequently obtained was dried with magnesium sulfate and then evaporated to dryness.

References: [1]Journal of the Chemical Society,1965,p. 3372 - 3379.
[2]Patent: US4647411,1987,A .
[3]Journal of the Chemical Society,.
Journal of the Chemical Society,1965,p. 3372.
[4]Gmelin Handbuch der Anorganischen Chemie,Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101.
[5]Organic Process Research and Development,1998,vol. 2,p. 111 - 115.

7
[ 1835-65-0 ]
4-Azido-3,5,6-trifluoro-phthalonitrile [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin transactions II,1978,p. 1288 - 1292.

8
[ 104-76-7 ]
[ 1835-65-0 ]
3,4,5-Tris-(2-ethyl-hexyloxy)-6-(3-ethyl-hexyloxy)-phthalonitrile [ No CAS ]