[ CAS No. 6781-98-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 6781-98-2 * Storage: {[proInfo.prStorage]}

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	Inquiry	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price) ]}	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ item.pr_usastock ]}		{[ item.pr_chinastock ]}	{[ item.pr_remark ]}	Login		Inquiry

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

For Research Only 120K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 6781-98-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6781-98-2 ]

SDS Specification

Alternatived Products of [ 6781-98-2 ]

Product Details of [ 6781-98-2 ]

CAS No. :	6781-98-2	MDL No. :	MFCD00000565
Formula :	C₈H₉Cl	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VDXLAYAQGYCQEO-UHFFFAOYSA-N
M.W :	140.61	Pubchem ID :	32885
Synonyms :

Calculated chemistry of [ 6781-98-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.38
TPSA :	0.0 ?2

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.0752 mg/ml ; 0.000535 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.156 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0244 mg/ml ; 0.000174 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 6781-98-2 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6781-98-2 ]

* 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 [ 6781-98-2 ]

[ 6781-98-2 ] Synthesis Path-Downstream 1~6

1
[ 6781-98-2 ]
[ 365564-07-4 ]
3',5'-dimethoxy-2,6-dimethylbiphenyl [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2007,vol. 46,p. 5359 - 5363

2
[ 6781-98-2 ]
[ 61563-28-8 ]

Reference： [1]Journal of Organometallic Chemistry,1991,vol. 401,p. 261 - 272

3
[ 6781-98-2 ]
[ 13049-16-6 ]
2-chloro-3-carboxybenzaldehyde [ No CAS ]
[ 61563-28-8 ]
[ 15068-35-6 ]

Yield	Reaction Conditions	Operation in experiment
	With oxygen; potassium bromide; at 70 - 75℃; under 750.075 - 8250.83 Torr;Autoclave;	500mL stainless steel autoclave,Add 140g (1.0mol) of 2,6-dimethylchlorobenzene,Add 0.14g of cobalt acetylacetonate,Add 0.14g potassium bromide,After vacuum nitrogen replacement for 2 times,Adding the first oxygen to a pressure of 1.0 to 1.1 MPa,Warm the system to 70-75 C,Turn on the stirring reaction,When the pressure in the kettle is less than 0.1 MPa,Supplementing the second oxygen to a pressure of 1.0 to 1.1 MPa,Add a total of 3 parts of oxygen,A total of 80g (2.5mol) of oxygen was added.The reaction time is 5-6 hours.Sampling and testing products accounted for 50%,Raw materials account for 0%,The intermediate product 2-chloro-3-methylbenzaldehyde accounts for 10%.2,6-dicarboxychlorobenzene 25%,2-Chloro-3-carboxybenzaldehyde 10%.Cool down to room temperature,filter,Drain,The filter cake is dried,Get the target product,Weighing 104.6g,Purity 65.2%,The yield was 40%.

Reference： [1]Patent: CN108530297,2018,A .Location in patent: Paragraph 0107; 0108; 0109; 0110

4
[ 6781-98-2 ]
[ 61563-28-8 ]
[ 15068-35-6 ]

Yield	Reaction Conditions	Operation in experiment
95%	With oxygen; potassium bromide; at 70 - 75℃; under 750.075 - 3750.38 Torr;Autoclave;	500mL stainless steel autoclave,Add 140g (1.0mol) of 2,6-dimethylchlorobenzene,Add 0.14g of cobalt acetylacetonate,Add 0.14g potassium bromide,After vacuum nitrogen replacement for 2 times,Adding the first oxygen to a pressure of 0.3 to 0.5 MPa,Warm the system to 70-75 C,Turn on the stirring reaction,When the pressure in the kettle is less than 0.1 MPa,Supplementing the second oxygen to a pressure of 0.3 to 0.5 MPa,Add a total of 4 parts of oxygen,A total of 64g (2.0mol) of oxygen was added.The reaction time is 5-6 hours.Sampling and testing products accounted for 20%,Raw materials account for 55%,The intermediate product 2-chloro-3-methylbenzaldehyde accounts for 20%.Cool down to room temperature,filter,Drain,The mother liquor is directly applied to the next batch (only 10% catalyst can be added).The filter cake is dried,Get the target product,Weighing 33.1g, purity 98.0%,The yield was 95% (calculated as the raw material consumed).

Reference： [1]Patent: CN108530297,2018,A .Location in patent: Paragraph 0079; 0086; 0087

5
[ 6781-98-2 ]
[ 133730-34-4 ]
2,4-dimethoxy-2',6'-dimethylbiphenyl [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93%	With potassium phosphate; C48H54Cl2N5Pd; In water; isopropyl alcohol; at 45℃; for 15h;	General procedure: A mixture of aryl chloride (0.125 mmol), aryl boronic acid (0.15 mmol) and K4PO3 (0.25 mmol), catalyst (0.000125 mmol) in H2O (0.1 mL), isopropanol (0.1 mL) was stirred in a test tube at 45 C. After the reaction was completed, cooled to room temperature and the mixture was extracted with CH2Cl2 and dried over Na2SO4. The solvent was removed under vacuum. The product was purified by flash chromatography on a silica gel column. The characterization of all coupling products see Supporting Information.

Reference： [1]Tetrahedron Letters,2019

6
[ 6781-98-2 ]
[ 2734-70-5 ]
(N-2,6-dimethoxyphenyl)-2,6-dimethyl-aniline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
97%	With palladium diacetate; 9-[2-(dicyclohexylphosphino)phenyl]-2-ethoxy-9H-carbazole; sodium t-butanolate; In hexane; dichloromethane; toluene; at 20 - 110℃; for 24h;Inert atmosphere; Schlenk technique;	General procedure: Pd(OAc)2 (0.0022 g, 0.01 mmol) and L4 (0.0193 g, 0.04 mmol) infreshly distilled DCM (10 mL) was initially prepared under N2 with continuous stirring at rt until all solids were dissolved. A dilution tube was equipped with a Teflon-coated magnetic stir bar (4 mm × 10 mm) and evacuated and flushed with N2 (3 cycles). Stock solution of Pd complex (1 mL) was added to the dilution tube by syringe. Additional freshly distilled DCM (9 mL) was added to the dilution tube for a 2nd stock solution. The corresponding volume of 2nd stock solution of palladium complex was then immediately added to the Schlenk tube by syringe according to the Pd loading indicated in Schemes 3-5 (0.02 mol% Pd per 1 mL 2nd stock solution). The solvent was then removed under high vacuum. NaOt-Bu (0.12 g, 1.25 mmol) was loaded into a Schlenk tube, and the system was further evacuated and flushed with N2 (3 cycles). Sterically hindered aryl chlorides (0.5 mmol), sterically hindered amines (0.75 mmol), toluene (0.5 mL), and hexane (0.5 mL) were added with stirring at rt for several minutes. The tube was then placed into a pre-heated oil bath (110 C) and stirred for 24 h. After the completion of reaction as judged by GC or TLC analysis, the reaction tube was allowed to cool to rt. The reaction was quenched with water (~2 mL) and diluted with EtOAc (~3 mL).The filtrate was concentrated under reduced pressure. The crude products were purified by flash column chromatography on silica gel (230-400 mesh) to afford the desired product.

Reference： [1]Synthesis,2019,vol. 51,p. 2678 - 2686

Recommend Products

Same Skeleton Products

Related Products

Isomers

Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Alkylbenzene ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

Historical Records

Related Functional Groups of
[ 6781-98-2 ]

Aryls

[ 1124-05-6 ]

2,5-Dichloro-p-xylene

Similarity: 0.97

[ 95-72-7 ]

2-Chloro-1,4-dimethylbenzene

Similarity: 0.93

[ 1379325-36-6 ]

1,3-Dichloro-2-(chloromethyl)-4-methylbenzene

Similarity: 0.91

[ 611-19-8 ]

1-Chloro-2-(chloromethyl)benzene

Similarity: 0.90

[ 94-99-5 ]

2,4-Dichloro-1-(chloromethyl)benzene

Similarity: 0.88

Chlorides