[ CAS No. 122775-35-3 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 122775-35-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 122775-35-3 ]

SDS Specification

Alternatived Products of [ 122775-35-3 ]

Product Citations

PROBING CHARGE TRANSPORT MECHANISMS IN 2D SEMICONDUCTIVE METAL ORGANIC FRAMEWOKS

James Nyakuchena ; MARQUETTE UNIVERSITY,2024.

Abstract: Metal organic frameworks (MOFs) are a class of highly porous crystalline materials constructed from metal nodes connected by multitopic organic ligands. Due to their unique properties such as large surface area, tunable pore structure, and structural diversity, they have demonstrated potential in a wide array of applications including gas storage and separation, sensing, catalysis, and drug delivery. However, there are only a handful of MOFs reported that have electrical conductivity, which prevents their applications in photoelectronic and photocatalytic applications. This is because hard metals and redox inactive ligands with terminal hard linking bases such as carboxylates are often used in constructing these materials. In addition, the porous nature of these materials leaves voids between the polymeric chains, which cuts off communication between the densely packed units. It was not until recently that MOFs with charge conductivity were reported after replacing the hard-linking nodes with soft acid/base counterparts. However, the charge transport mechanism that is responsible for their conductivity remains poorly understood. The objective of my research projects is to have a fundamental understanding of charge transport mechanisms in MOFs to facilitate their applications in photo-electronics and photocatalysis. In this report, I will discuss fundamental insights into charge transport mechanisms in 2D M-THQ MOFs (M= Cu, Fe, Ni, and Zn) (chapters 3 and 4) and 1D pyrene-tetra thiol-based nanosheets (chapter 6). Chapter 3 focuses on the experimental evidence of through bond charge transport in Cu-THQ semiconductive MOF through a combination of spectroscopic techniques and DFT calculation. Chapter 4 reports the dependence of exciton dynamics and band structure engineering on metal nodes in M-THQ MOF (M= Fe, Ni, and Zn). Chapter 5 discusses the impact of Ligand size in 2D MOFs on photoconduction and charge transport mechanisms. In Chapter 6 I discuss the design and synthesis of 1D pyrene-tetra thiol-based MOFs, and the impact of pi-pi stacking on photoconduction. I also synthesized a new sulfur-decorated MOF for potential application in metal ion batteries and white light emissive COFs which will be discussed in chapters 7 and 8. Finally, chapter 9 outlines the future directions of this project.

Purchased from AmBeed: 122775-35-3

Product Details of [ 122775-35-3 ]

CAS No. :	122775-35-3	MDL No. :	MFCD01074574
Formula :	C₈H₁₁BO₄	Boiling Point :	-
Linear Structure Formula :	(CH₃O)₂C₆H₃B(OH)₂	InChI Key :	RCVDPBFUMYUKPB-UHFFFAOYSA-N
M.W :	181.98	Pubchem ID :	2734702
Synonyms :

Calculated chemistry of [ 122775-35-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.25
TPSA :	58.92 ?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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	-0.62
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	-0.74
Consensus Log Po/w :	-0.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	4.6 mg/ml ; 0.0253 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	4.7 mg/ml ; 0.0258 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	5.21 mg/ml ; 0.0286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Safety of [ 122775-35-3 ]

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 [ 122775-35-3 ]

* 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 [ 122775-35-3 ]

[ 122775-35-3 ] Synthesis Path-Downstream 1~3

1
[ 122775-35-3 ]
[ 57103-20-5 ]
3,6-bis(3,4-dimethoxyphenyl)-9-phenylcarbazole [ No CAS ]

Reference： [1]Journal of the Chinese Chemical Society,2013,vol. 60,p. 579 - 589

2
[ 66491-03-0 ]
[ 122775-35-3 ]
[ 298-12-4 ]
[ 1036388-74-5 ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 2799 - 2808
[2]ACS Medicinal Chemistry Letters,2016,vol. 7,p. 1077 - 1081

3
[ 3682-14-2 ]
[ 122775-35-3 ]
[ 298-12-4 ]
[ 960232-00-2 ]

Reference： [1]ACS Medicinal Chemistry Letters,2016,vol. 7,p. 1077 - 1081

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Isomers

Technical Information

? Appel Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Friedel-Crafts Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Jones Oxidation ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Nomenclature of Ethers ? Oxidation of Alcohols by DMSO ? Preparation of Alcohols ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Ethers ? Reactions of Alcohols ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Swern Oxidation ? Vilsmeier-Haack Reaction

Historical Records

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[ 122775-35-3 ]

Organoboron

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4-Methoxyphenylboronic acid

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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
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P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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P413
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P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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P501	Dispose of contents/container to ...
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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[ CAS No. 122775-35-3 ] {[proInfo.proName]}

Quality Control of [ 122775-35-3 ]

Related Doc. of [ 122775-35-3 ]

Product Citations

Product Details of [ 122775-35-3 ]

Calculated chemistry of [ 122775-35-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 122775-35-3 ]

Application In Synthesis of [ 122775-35-3 ]

[ 122775-35-3 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 122775-35-3 ]

Organoboron

Aryls

Ethers

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 122775-35-3 ]