[ CAS No. 7398-82-5 ]

Name: 7398-82-5|1,4-Bis(dichloromethyl)benzene|95%
Brand: Ambeed
SKU: A843332
Rating: 92 (25 reviews)

{[proInfo.proName]} ,{[proInfo.pro_purity]}

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

HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type	HazMat fee for 500 gram (Estimated)
Excepted Quantity	USD 0.00
Limited Quantity	USD 15-60
Inaccessible (Haz class 6.1), Domestic	USD 80+
Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

DV 2D 3D

3d Animation Molecule Structure of 7398-82-5

Structure of 7398-82-5 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 100K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 7398-82-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 7398-82-5 ]

SDS Specification

Alternatived Products of [ 7398-82-5 ]

Product Details of [ 7398-82-5 ]

CAS No. :	7398-82-5	MDL No. :	MFCD00018853
Formula :	C₈H₆Cl₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VOWDXSFJQOEFSH-UHFFFAOYSA-N
M.W :	243.95	Pubchem ID :	81884
Synonyms :

Calculated chemistry of [ 7398-82-5 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.56
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	4.44
Consensus Log Po/w :	3.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.0152 mg/ml ; 0.0000624 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.86
Solubility :	0.0339 mg/ml ; 0.000139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00265 mg/ml ; 0.0000109 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.21

Safety of [ 7398-82-5 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 7398-82-5 ]

* 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 [ 7398-82-5 ]

[ 7398-82-5 ] Synthesis Path-Downstream 1~11

1
[ 106-42-3 ]
[ 7398-82-5 ]
[ 7398-44-9 ]

Yield	Reaction Conditions	Operation in experiment
	With chlorine at 140℃;

Reference： [1]Arditti; Palfray [Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1946, vol. 223, p. 547]

2
[ 106-42-3 ]
[ 7782-50-5 ]
[ 7398-82-5 ]
[ 7398-44-9 ]

Yield	Reaction Conditions	Operation in experiment
	at 140℃;

Reference： [1]Arditti; Palfray [Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1946, vol. 223, p. 547]

3
[ 7398-82-5 ]
[ 369-54-0 ]

Yield	Reaction Conditions	Operation in experiment
89%	With potassium fluoride; 18-crown-6 ether; tetraphenyl phosphonium chloride; In sulfolane; at 220℃; for 4h;Microwave irradiation;Catalytic behavior;	5 (1 equiv, 5.0 g, 0.02 mol), solvent (15 mL), KF (6 equiv, 7.0 g, 0.12 mol), and phase transfer catalyst (5 mol%) were added in a 50 mL flask equipped with a condenser in the microwave reactor. This mixture was thoroughly stirred and heated to corresponding temperature for 410 h, and the progress of the reaction was monitored by TLC (EtOAc-hexane, 1:5 v/v). Further workup and analysis was carried out as described in conventional heating method.
70%	With potassium fluoride;tetraphenyl phosphonium chloride; In sulfolane; at 160℃; for 48h;Product distribution / selectivity;	The TFPX is prepared by first grinding KF into fine powder and drying at 160 C. (or grinding industrial-grade KF by a ball mill and drying at 210 C.) and taking 320 grams of KF and 160 grams of TCPX in a 1000 ml glass container ( at a molar ratio of TCPX to KF 1:8). After that, 8 grams of PTC (tetraphenylphosphonium chloride) and 320 grams of sulpholane are added within a nitrogen atmosphere, forming a slurry state. Then, stirring in an oil bath, the slurry is heated to 160 C., such that the reaction is continued for 48 hours (meanwhile the supply of nitrogen can be discontinued). As the reaction comes to an end, the slurry is cooled and cleansed with acetone. After the slurry has been filtered, a TFPX/acetone/sulpholane siltrate and a KCl/KF cake are obtained. Finally acetone, TFPX and sulpholane are separated using segregated distillation, among which the product-TFPX can be obtained at a 70% yield.
57.99 - 69.41%	With potassium fluoride;tetraphenylphosphonium bromide; In sulfolane; at 155 - 160℃; for 48h;Product distribution / selectivity;	The preferred embodiment of the present invention utilizes slupholane or its derivatives, such as 2,4-dimethylsulpholane, as the solvent, whereas in the comparative examples p-xylene, DPM, DMAC, DMF, NMP and benzonitrile are each utilized as an solvent, in which the comparison of their products, quantity of PTC consumed, conditions of the reactions (temperature and time) and respective yields are organized in a table as shown in Table 1. Refer to Example 1 and Comparative Example 1 as follows for a detailed description of the embodiment.

46.27%	With potassium fluoride;tetra-n-butylphosphonium chloride; In sulfolane; at 160 - 165℃; for 48h;Product distribution / selectivity;	The preferred embodiment of the present invention utilizes slupholane or its derivatives, such as 2,4-dimethylsulpholane, as the solvent, whereas in the comparative examples p-xylene, DPM, DMAC, DMF, NMP and benzonitrile are each utilized as an solvent, in which the comparison of their products, quantity of PTC consumed, conditions of the reactions (temperature and time) and respective yields are organized in a table as shown in Table 1. Refer to Example 1 and Comparative Example 1 as follows for a detailed description of the embodiment.
40.24%	With potassium fluoride;tetraphenylphosphonium bromide; In dimethylsulfolane, 2,4-; at 153 - 173℃; for 48h;Product distribution / selectivity;	The preferred embodiment of the present invention utilizes slupholane or its derivatives, such as 2,4-dimethylsulpholane, as the solvent, whereas in the comparative examples p-xylene, DPM, DMAC, DMF, NMP and benzonitrile are each utilized as an solvent, in which the comparison of their products, quantity of PTC consumed, conditions of the reactions (temperature and time) and respective yields are organized in a table as shown in Table 1. Refer to Example 1 and Comparative Example 1 as follows for a detailed description of the embodiment.
20.17%	With potassium fluoride;tetraphenylphosphonium bromide; In benzonitrile; at 155 - 160℃; for 77h;Product distribution / selectivity;	The preferred embodiment of the present invention utilizes slupholane or its derivatives, such as 2,4-dimethylsulpholane, as the solvent, whereas in the comparative examples p-xylene, DPM, DMAC, DMF, NMP and benzonitrile are each utilized as an solvent, in which the comparison of their products, quantity of PTC consumed, conditions of the reactions (temperature and time) and respective yields are organized in a table as shown in Table 1. Refer to Example 1 and Comparative Example 1 as follows for a detailed description of the embodiment.
4.33%	With potassium fluoride;tetraphenylphosphonium bromide; In 1-methyl-pyrrolidin-2-one; at 150 - 155℃; for 71h;Product distribution / selectivity;	The preferred embodiment of the present invention utilizes slupholane or its derivatives, such as 2,4-dimethylsulpholane, as the solvent, whereas in the comparative examples p-xylene, DPM, DMAC, DMF, NMP and benzonitrile are each utilized as an solvent, in which the comparison of their products, quantity of PTC consumed, conditions of the reactions (temperature and time) and respective yields are organized in a table as shown in Table 1. Refer to Example 1 and Comparative Example 1 as follows for a detailed description of the embodiment.

Reference： [1]Chemical Papers,2017,vol. 71,p. 1249 - 1254
[2]Journal of Fluorine Chemistry,2007,vol. 128,p. 1091 - 1093
[3]Patent: US2006/211895,2006,A1 .Location in patent: Page/Page column 2
[4]Patent: US2006/211895,2006,A1 .Location in patent: Page/Page column 2; 3
[5]Patent: US2006/211895,2006,A1 .Location in patent: Page/Page column 2; 3
[6]Patent: US2006/211895,2006,A1 .Location in patent: Page/Page column 2; 3
[7]Patent: US2006/211895,2006,A1 .Location in patent: Page/Page column 2; 3
[8]Patent: US2006/211895,2006,A1 .Location in patent: Page/Page column 2; 3

4
[ 7398-82-5 ]
α-chloro, α,α',α'-trifluoro-p-xylene [ No CAS ]
[ 369-54-0 ]

Yield	Reaction Conditions	Operation in experiment
20%; 9.8%	With potassium fluoride; at 400℃; for 4h;Neat (no solvent);	(No Solvent, No Stirring, 400 C. Reaction Temperature) 95 g (1.6 mole) of KF was placed in a 250 ml conical flask. Under 200 C. and at a reduced pressure, the flask was vacuum and dried for 2 hour until room temperature. Under nitrogen, 50 g 0.2 mole) of α,α,α',α'-tetrachloro-p-xylene was introduced under nitrogen and reacted at 400 C. for 4 hour to obtain 9.8% α,α,α',α'-tetrafluoro-p-xylene. Other products were 20% α-chloro, α,α',α'-trifluoro-p-xylene, and 28% trichloro-p-xylene and 5.9% α,α,α',α'-tetrachloro-p-xylene. When the reacting time increased, the yield of α,α,α',α'-tetrafluoro-p-xylene reduced and decomposed. At 400 C. insoluble solid increased until a white solid was obtained.
	With potassium fluoride; at 240℃; for 36h;Neat (no solvent);Product distribution / selectivity;	The TFPX is prepared by mixing TCPX with dry KF at a 1:8 ratio respectively in terms of their molar ratio, heating to 240 C. and reacting for 36 hours. After distillation a product is obtained (the peak area % of the product that replaces 14 F obtained from GC analysis yields: 96.04% 4F and 3.86% 3F), and this product is referred to as the first reactant. Then 22.5 grams (0.093 mole) of TCPX and 45 grams (0.77 mole) of dry KF (molar ratio 1:8.3) are mixed and added into the reaction container, along with 1.2 grams (0.011 mole) of phase transfer catalyst (tetramethyl ammonium chloride) and 35 grams of the first reactant (TFPX). Using GC analysis, the peak area % of the mixture prior to the reaction consists 54.4% 4F (TFPX), 2.1% 3F and 43.5% TCPX. Then the mixture is stirred and heated to 190 C. to react for 21 hours; the GC analysis yields the peak area % of the product obtained which replaces 14 F: 79.2% 4F (TFPX), 0% 3F, 2.18% 2F, 1.68% 1F and 16.7% non-reacting TCPX. After 27 hours of reaction time, the peak area % of the product obtained which replaces 14 F yields 80.9% 4F (TFPX), 0% 3F, 2.31% 2F, 1.98% 1F and 14.73% non-reacting TCPX. After 44 hours of reaction time, the peak area % of the product obtained which replaces 14 F yields 82.2% 4F (TFPX), 0% 3F, 3.22% 2F, 2.09% 1F and 11.25% non-reacting TCPX.

Reference： [1]Patent: US2005/283031,2005,A1 .Location in patent: Page/Page column 2
[2]Patent: US2006/211894,2006,A1 .Location in patent: Page/Page column 2; 3

5
[ 7398-82-5 ]
[ 909006-03-7 ]
α-chloro, α,α',α'-trifluoro-p-xylene [ No CAS ]
[ 369-54-0 ]

Yield	Reaction Conditions	Operation in experiment
66.4 - 74.8%	With potassium fluoride;tetramethlyammonium chloride; tetraphenylphosphonium bromide; at 170 - 190℃; for 5 - 26h;Neat (no solvent);Product distribution / selectivity;	20 grams (0.082 mole) of TCPX and 40 grams (0.69 mole) of dry KF (molar ratio 1:8.4) are mixed along with 40 grams of the first reactant (TFPX) and dual phase transfer catalysts (2 grams (0.018 mole) of tetramethyl ammonium chloride and 2 grams (0.004 mole) of tetraphenylphosphonium bromide) and all added into the reaction container to form a mixture. Then the mixture is stirred and heated up until 190 C. to react for 5 hours; using GC analysis, the peak area % of the product obtained which replaces 14 F yields 94.63% 4F (TFPX), 0% 3F, 5.37% 2F, 0% 1F and 0% TCPX. Followed by cleansing with water, the mixture is extracted with ether, and 51 grams of pure TFPX (b.p 85 C./30 mm) can be obtained through distillation, at an output yield of 74.8%. EXAMPLE 5 Preparation of TFPX-Decrease in Use of PTC 20.5 grams (0.084 mole) of TCPX and 42 grams (0.72 mole) of dry KF (molar ratio 1:8.5) are mixed along with 42 grams of the first reactant (TFPX) and dual phase transfer catalysts with a lower amount than that in Example 4 (2 grams (0.018 mole) of tetramethyl ammonium chloride and 1 grams (0.002 mole) of tetraphenylphosphonium bromide) and all added into the reaction container to form a mixture. The mixture is then stirred and heated to 190 C. to react for 5 hours; using GC analysis, the peak area % of the product obtained which replaces 14 F yields 88.89% 4F (TFPX), 0% 3F, 8.02% 2F, 0% 1F, 0.99% TCPX and 2.1% unidentified products. For 8 hours of reaction time, the peak area % of the product obtained which replaces 14 F yields 90.74% 4F (TFPX), 1.21% 3F, 3.92% 2F, 0% IF, 0% TCPX and 4.1% unidentified products, showing that TCPX has been completely transferred. Having it cleansed with water and extracted with ether, 52 grams of pure TFPX can be obtained through distillation, at an output yield of 66.4%.EXAMPLE 7 Preparation of TFPX-Decrease in Use of Fluorinating Reagent-KF 25 grams (0.102 mole) of TCPX and 38 grams (0.656 mole) of dry KF (molar ratio 1:6.4) are mixed along with 30 grams of TFPX (first reactant) and dual phase transfer catalysts (2.5 grams of tetramethyl ammonium chloride and 1.25 grams of tetraphenylphosphonium bromide) and all added into the reaction container to form a mixture. Then the mixture is stirred and heated to 170 C. to react for 5 hours; using GC analysis, the peak area % of the product obtained which replaces 14 F yields 71.33% 4F (TFPX), 0.64% 3F, 17.77% 2F, 0.71% 1F and 9.54% non-reacting TCPX. The reaction is continued for a further 21 hours, whereafter the peak area % of the product obtained which replaces 14 F yields 91.88% 4F (TFPX), 0.50% 3F, 7.61% 2F, 0% non-reacting TCPX, showing that nearly all the TCPX has been completely transferred.
18.2%; 1.3%; 60%	With potassium fluoride;tetraphenyl phosphonium chloride; In xylene; at 20℃; for 48h;Product distribution / selectivity;	Xylene was used as solvent, a magnetic stirrer was employed and the reaction was carried out at recycling temperature 47.5 g of KF (0.82 mole) was placed in a 10 ml round conical flask. Under 200 C. and at reduced pressure, the flask was vacuumed and dried for 2 hours. After the flask was cooled to a room temperature, 25 g (0.1 mole) of α,α,α',α'-tetrachloro-p-xylene, under nitrogen, 25 g of xylene and 25 g of tetraphenylphosphonium chloride were introduced into the flask. Under nitrogen, the compositions were stirred and recycling reacted for 2 days. The obtained product was 60% of α,α,α',α'-tetrafluoro-p-xylene, 1.3% of α-chloro, α,α',α'-trifluoro-p-xylene, and 18.2% of α-dichlorod', p-xylene, α-difluoro-p-xylene.
10%; 17%; 54%	With potassium fluoride; at 240℃; for 168h;Neat (no solvent);Product distribution / selectivity;	(No Solvent, No Stirring, Reaction Temperature 240 C.) 600 g (10.34 mole) of KF was placed in a 2-l conical flask. Under 200 C. and reduced pressure, the flask was vacuum and dried for 2 hour till cold. Under nitrogen condition, 300 g (1.23 mole) of α,α,α',α'-tetrachloro-p-xylene was reacted at 240 C. for 168 hours. 54% of α,α,α',α'-tetrafluoro-p-xylene was obtained. Others were 17% α-chloro, α,α',α'-trifluoro-p-xylene, and 10% α,α-dichloro, α',α'-difluoror-p-xylene. When the reaction time was decreased or increased, the yield of α,α,α',α'-tetrafluoro-p-xylene was reduced. If the reaction temperature was below 200 C., similarly the yield of α,α,α',α'-tetrafluoro-p-xylene was reduced and the unreacted α,α,α',α'-teraafluoro-p-xylene was increased.

	With potassium fluoride;tetraphenylphosphonium bromide; at 190℃; for 28h;Neat (no solvent);Product distribution / selectivity;	6.08 grams (0.025 mole) of TCPX and 12 grams (0.206 mole) of dry KF (molar ratio 1:8.2) are mixed and added into the reaction container, along with 1.2 grams (0.011 moles) of phase transfer catalyst (tetraphenylphosphonium bromide) and 10.5 grams of the first reactant (TFPX). Using GC analysis, the peak area % of the mixture prior to the reaction consists 72.02% 4F (TFPX), 1.03% 2F and 26.93% TCPX. Then the mixture is stirred and heated to 190 C. to react for 6 hours, and the peak area % of the product obtained which replaces 14 F yields. 78.01% 4F (TFPX), 0.45% 3F, 12.03% 2F, 0.71% 1F and 8.78% non-reacting TCPX. The reaction is continued for a further 22 hours, whereafter the peak area % of the product obtained which replaces 14 F yields 91.21% 4F (TFPX), 0.62% 3F, 6.28% 2F, 0% 1F and 1.01% non-reacting TCPX.
	With potassium fluoride;tetraphenyl phosphonium chloride; In ISOPROPYLAMIDE; at 160 - 165℃; for 47 - 48h;Product distribution / selectivity;	The TFPX is prepared by first grinding reagent-grade KF into fine powder and drying at 160 C. (or grinding industrial-grade KF by a ball mill and drying at 210 C.) and taking 10 grams of KF and 5 grams of TCPX in a 250ml glass reaction container (at a molar ratio of TCPX to KF 1:8). After that, 0.5 gram of PTC (tetraphenylphosphonium chloride) and 4.38 grams of DMAC are added within a nitrogen atmosphere, forming a slurry state. Then, stirring in an oil bath, the slurry is heated to 160 C., such that the reaction is continued for 48 hours (meanwhile the supply of nitrogen can be discontinued). As the reaction comes to an end, the product, through GC analysis, is found to comprise 4F (TFPX, tetrafluoro-p-xylene), 3F (trifluoro-p-xylene), 2F (difluoro-p-xylene) and 1F (monofluoro-p-xylene), in which the following structures (5), (6), (7) and (8) present one of the states of 1F, 2F, 3F, and 4F respectively. Within the product, the amounts of 4F, 3F, 2F and 1F are 20, 38, 42 and 0 respectively in terms of their GC area percentages, showing that using DMAC as a solvent to synthesize TFPX will cause products to be mostly retained at intermediates (3F and 2F), while the amount of the finished product (4F) is considerably limited and is difficult to purified by distillation as a result.
	With potassium fluoride; at 170℃; for 22h;Neat (no solvent);Product distribution / selectivity;	6.0 grams (0.025 mole) of TCPX and 12 grams (0.206 mole) of dry KF (molar ratio 1:8) are mixed in the reaction container, and 10 grams of the first reactant (crude TFPX) and dual phase transfer catalysts (0.3 gram of tetra n-butylammonium iodide and 0.3 gram of tetra n-butylphosphonium chloride) are also added in. Prior to reaction, GC analysis consists the peak area % as 72.11% 4F (TFPX), 0.36% 3F, 1.03 2F, 0.25% 1F and 26.23% TCPX. After mixture is stirred and heated to 170 C. to react for 5 hours, and the peak area % yields: 86.84% 4F (TFPX), 0.86% 3F, 7.32% 2F, 0.52% 1F and 4.44% TCPX. The reaction is continued for a further 24 hours, whereafter the peak area % yields 95.04% 4F (TFPX), 2.84% 3F, 0.39% 2F, 0% 1F, 0.16% non-reacting TCPX, and approximately 1.5% unidentified products.

Reference： [1]Patent: US2006/211894,2006,A1 .Location in patent: Page/Page column 3; 4
[2]Patent: US2005/283031,2005,A1 .Location in patent: Page/Page column 2
[3]Patent: US2005/283031,2005,A1 .Location in patent: Page/Page column 3
[4]Patent: US2006/211894,2006,A1 .Location in patent: Page/Page column 3
[5]Patent: US2006/211895,2006,A1 .Location in patent: Page/Page column 2; 3
[6]Patent: US2006/211894,2006,A1 .Location in patent: Page/Page column 4

6
[ 7398-82-5 ]
[ 909006-03-7 ]
α-fluoro, α,α',α'-trichloro-p-xylene [ No CAS ]
α-chloro, α,α',α'-trifluoro-p-xylene [ No CAS ]
[ 369-54-0 ]

Yield	Reaction Conditions	Operation in experiment
27.3%; 6.6%; 28.1%; 18.3%	With potassium fluoride; at 350℃; for 12h;Neat (no solvent);	(No Solvent, No Stirring, 350 C. Reaction Temperature) 95 g (1.6 mole) of KF was placed in a 250 ml conical flask. Under 200 C. and at a reduced pressure, the flask was vacuum and dried for 2 hour until room temperature. Under nitrogen, 50 g (0.2 mole) of α,α,α',α'-tetrachloro-p-xylene was introduced under nitrogen and reacted at 350 C. for 12 hour to obtain 18.3% α,α,α',α'-tetrafluoro-p-xylene. Other products were 28.1% α-chloro, α,α',α'-trifluoro-p-xylene, and 28% trichloro-p-xylene and 5.9% α,α,α',α'-tetrachloro-p-xylene and 27.3% α,α-dichloro, α',α'-difluoro-p-xylene, 6.6% α-fluoro, α,α',α'-trichloro-p-xylene and 1% α,α,α',α'-tetrachloro-p-xylene. When the reacting time increased, the yield of α,α,α',α'-tetrafluoro-p-xylene reduced and decomposed. At 350 C. insoluble solid increased until a white solid was obtained
	With potassium fluoride;tetra-(n-butyl)ammonium iodide; at 170℃; for 29h;Neat (no solvent);Product distribution / selectivity;	6.03 grams (0.025 mole) of TCPX and 12.3 grams (0.21 mole) of dry KF (molar ratio 1:8.4) are mixed and added into the reaction container, along with the first reactant (crude TFPX) and phase transfer catalyst (0.3 gram of tetra n-butylammonium iodide). Before the reaction takes place, using GC analysis the peak area % of this mixture consists 73.17% 4F (TFPX), 0.38% 3F, 1.05 2F, 0.29% 1F and 24.53% TCPX. After mixture is stirred and heated to 170 C. to react for 5 hours, and the peak area % yields 79.78% 4F (TFPX), 0.32% 3F, 1.82% 2F, 1,08% 1F and 16.19% non-reacting TCPX. Reaction time is continued for a further 24 hours, whereafter the peak area % yields 83.53% 4F (TFPX), 0.33% 3F, 1.82% 2F, 1.57% 1F, 11.26% non-reacting TCPX, and approximately 1.5% other unidentified products.
	With potassium fluoride;tetra-(n-butyl)ammonium iodide; tetra-n-butylphosphonium chloride; at 170℃; for 29h;Neat (no solvent);Product distribution / selectivity;	6.0 grams (0.025 mole) of TCPX and 12 grams (0.206 mole) of dry KF (molar ratio 1:8) are mixed in the reaction container, and 10 grams of the first reactant (crude TFPX) and dual phase transfer catalysts (0.3 gram of tetra n-butylammonium iodide and 0.3 gram of tetra n-butylphosphonium chloride) are also added in. Prior to reaction, GC analysis consists the peak area % as 72.11% 4F (TFPX), 0.36% 3F, 1.03 2F, 0.25% 1F and 26.23% TCPX. After mixture is stirred and heated to 170 C. to react for 5 hours, and the peak area % yields: 86.84% 4F (TFPX), 0.86% 3F, 7.32% 2F, 0.52% 1F and 4.44% TCPX. The reaction is continued for a further 24 hours, whereafter the peak area % yields 95.04% 4F (TFPX), 2.84% 3F, 0.39% 2F, 0% 1F, 0.16% non-reacting TCPX, and approximately 1.5% unidentified products.

With potassium fluoride; at 240℃; for 36h;Neat (no solvent);Product distribution / selectivity;

6.0 grams (0.025 mole) of TCPX and 12 grams (0.206 mole) of dry KF (molar ratio 1:8) are mixed in the reaction container, and 10 grams of the first reactant (crude TFPX) and dual phase transfer catalysts (0.3 gram of tetra n-butylammonium iodide and 0.3 gram of tetra n-butylphosphonium chloride) are also added in. Prior to reaction, GC analysis consists the peak area % as 72.11% 4F (TFPX), 0.36% 3F, 1.03 2F, 0.25% 1F and 26.23% TCPX. After mixture is stirred and heated to 170 C. to react for 5 hours, and the peak area % yields: 86.84% 4F (TFPX), 0.86% 3F, 7.32% 2F, 0.52% 1F and 4.44% TCPX. The reaction is continued for a further 24 hours, whereafter the peak area % yields 95.04% 4F (TFPX), 2.84% 3F, 0.39% 2F, 0% 1F, 0.16% non-reacting TCPX, and approximately 1.5% unidentified products.

Reference： [1]Patent: US2005/283031,2005,A1 .Location in patent: Page/Page column 2-3
[2]Patent: US2006/211894,2006,A1 .Location in patent: Page/Page column 3
[3]Patent: US2006/211894,2006,A1 .Location in patent: Page/Page column 3; 4
[4]Patent: US2006/211894,2006,A1 .Location in patent: Page/Page column 4

7
[ 7398-82-5 ]
α-fluoro, α,α',α'-trichloro-p-xylene [ No CAS ]
α-chloro, α,α',α'-trifluoro-p-xylene [ No CAS ]
[ 369-54-0 ]

Yield	Reaction Conditions	Operation in experiment
1.3%; 31.9%; 36.6%	With potassium fluoride; at 300℃; for 24h;Neat (no solvent);	(No Solvent, No Stirring, Reaction Temperature 300 C.) 95 g (1.6 mole) of KF was placed in a 250 ml conical flask. Under 200 C. and at a reduced pressure, the flask was vacuum and dried for 2 hour until room temperature. Under nitrogen, 50 g 0.2 mole) of α,α,α',α'-tetrachloro-p-xylene was introduced under nitrogen and reacted at 300 C. for 24 hours to obtain 36.6% α,α,α',α'-tetrafluoro-p-xylene. Other products were 31.9% α-chloro, α,α',α'-trifluoro-p-xylene, and 9.7% trichloro-p-xylene and 1.3% α-fluoro, (α,α',α'-trichloro-p-xylene. When the reacting time increased, the yield of α,α,α',α'-tetrafluoro-p-xylene reduced and decomposed. At 300 C. insoluble solid increased until a white solid was obtained.

Reference： [1]Patent: US2005/283031,2005,A1 .Location in patent: Page/Page column 3

8
α-chloro, α,α',α'-trifluoro-p-xylene [ No CAS ]
[ 7398-82-5 ]
[ 909006-03-7 ]
α-fluoro, α,α',α'-trichloro-p-xylene [ No CAS ]
[ 369-54-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium fluoride;tetramethlyammonium chloride; at 190℃; for 44h;Neat (no solvent);Product distribution / selectivity;	The TFPX is prepared by mixing TCPX with dry KF at a 1:8 ratio respectively in terms of their molar ratio, heating to 240 C. and reacting for 36 hours. After distillation a product is obtained (the peak area % of the product that replaces 14 F obtained from GC analysis yields: 96.04% 4F and 3.86% 3F), and this product is referred to as the first reactant. Then 22.5 grams (0.093 mole) of TCPX and 45 grams (0.77 mole) of dry KF (molar ratio 1:8.3) are mixed and added into the reaction container, along with 1.2 grams (0.011 mole) of phase transfer catalyst (tetramethyl ammonium chloride) and 35 grams of the first reactant (TFPX). Using GC analysis, the peak area % of the mixture prior to the reaction consists 54.4% 4F (TFPX), 2.1% 3F and 43.5% TCPX. Then the mixture is stirred and heated to 190 C. to react for 21 hours; the GC analysis yields the peak area % of the product obtained which replaces 14 F: 79.2% 4F (TFPX), 0% 3F, 2.18% 2F, 1.68% 1F and 16.7% non-reacting TCPX. After 27 hours of reaction time, the peak area % of the product obtained which replaces 14 F yields 80.9% 4F (TFPX), 0% 3F, 2.31% 2F, 1.98% 1F and 14.73% non-reacting TCPX. After 44 hours of reaction time, the peak area % of the product obtained which replaces 14 F yields 82.2% 4F (TFPX), 0% 3F, 3.22% 2F, 2.09% 1F and 11.25% non-reacting TCPX.

Reference： [1]Patent: US2006/211894,2006,A1 .Location in patent: Page/Page column 2; 3

9
[ 7398-82-5 ]
[ 7398-44-9 ]
[ 104-82-5 ]
[ 623-25-6 ]
[ 623-27-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; nitric acid In para-xylene	10 EXAMPLE 10 EXAMPLE 10 Charged into the same reactor as used in Example 1 were 88.0 g of chloroxylene mixture with a composition of 10.2% by weight (9.0 g, 0.05 mol) of α,α'-dichloro-p-xylene, 47.7% by weight (42.0 g, 0.2 mol) of α,α,α'-trichloro-p-xylene and 42.1% by weight (37.0 g, 0.15 mol) of α,α,α',α'-tetrachloro-p-xylene, 1700 g of aqueous solution containing 3% by weight of nitric acid and 3% by weight of hydrogen chloride and 3 ml of p-xylene and the temperature of this mixture was enhanced by heating with stirring to cause the reaction under refluxed condition for 7 hours. By treating likewise as in Example 1 after the reaction was complete there were obtained 43.3 g of terephthalaldehyde and 8.6 g of carboxylic acid as by-product.

Reference： [1]Current Patent Assignee: MITSUBISHI GAS CHEMICAL COMPANY INC - US4328374, 1982, A

10
ammonium vanadate [ No CAS ]
[ 7398-82-5 ]
[ 7398-44-9 ]
[ 104-82-5 ]
[ 623-25-6 ]
[ 623-27-8 ]

Yield	Reaction Conditions	Operation in experiment
	With nitric acid In para-xylene	9 EXAMPLE 9 EXAMPLE 9 Charged into the same reactor as used in Example 1 were 84.5 g of chloroxylene mixture with a composition of 20.7% by weight (17.5 g, 0.1 mol) of α,α'-dichloro-p-xylene, 49.7% by weight (42.0 g, 0.2 mol) of α,α,α'-trichloro-p-xylene and 29.6% by weight (25.0 g, 0.10 mol) of α,α,α',α'-tetrachloro-p-xylene, 1700 g of 3% by weight of nitric acid, 3.0 g of ammonium metavanadate and 3 ml of p-xylene. The temperature of this mixture was enhanced by heating with stirring to cause the reaction under refluxed condition for 9 hours. By treating likewise as in Example 1 after the reaction was complete there were obtained 46.9 g of terephthalaldehyde and 6.3 g of carboxylic acid as by-product.

Reference： [1]Current Patent Assignee: MITSUBISHI GAS CHEMICAL COMPANY INC - US4328374, 1982, A

11
[ 106-42-3 ]
[ 7398-82-5 ]
[ 23063-36-7 ]
[ 7398-44-9 ]
[ 104-82-5 ]
[ 623-25-6 ]

Yield	Reaction Conditions	Operation in experiment
	With chlorine at 138 - 205℃; for 11.5h; Photolysis;

Reference： [1]Location in patent: experimental part Bai, Ling Ling; Zhou, Yong Hao; Wang, Xiu Li; Yuan, Si Guo; Wu, Xian Li [Chinese Chemical Letters, 2011, vol. 22, # 9, p. 1115 - 1118]

Same Skeleton Products

Related Products

Historical Records

Related Functional Groups of
[ 7398-82-5 ]

Aryls

[ 98-07-7 ]

(Trichloromethyl)benzene

Similarity: 0.91

[ 881-99-2 ]

alpha,alpha,alpha,alpha,alpha,alpha-Hexachloro-m-xylene

Similarity: 0.91

[ 623-25-6 ]

α,α'-Dichloro-p-xylene

Similarity: 0.85

[ 2745-54-2 ]

1-(Chloromethyl)-3,5-dimethylbenzene

Similarity: 0.85

[ 620-19-9 ]

1-(Chloromethyl)-3-methylbenzene

Similarity: 0.85

Chlorides

[ 98-07-7 ]

(Trichloromethyl)benzene

Similarity: 0.91

[ 881-99-2 ]

alpha,alpha,alpha,alpha,alpha,alpha-Hexachloro-m-xylene

Similarity: 0.91

[ 623-25-6 ]

α,α'-Dichloro-p-xylene

Similarity: 0.85

[ 2745-54-2 ]

1-(Chloromethyl)-3,5-dimethylbenzene

Similarity: 0.85

[ 620-19-9 ]

1-(Chloromethyl)-3-methylbenzene

Similarity: 0.85

Benzyl Chlorides

[ 98-07-7 ]

(Trichloromethyl)benzene

Similarity: 0.91

[ 881-99-2 ]

alpha,alpha,alpha,alpha,alpha,alpha-Hexachloro-m-xylene

Similarity: 0.91

[ 623-25-6 ]

α,α'-Dichloro-p-xylene

Similarity: 0.85

[ 2745-54-2 ]

1-(Chloromethyl)-3,5-dimethylbenzene

Similarity: 0.85

[ 620-19-9 ]

1-(Chloromethyl)-3-methylbenzene

Similarity: 0.85

Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
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.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
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.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
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.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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

Physical hazards
Code	Phrase
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
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
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
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 7398-82-5 ]

Quality Control of [ 7398-82-5 ]

Related Doc. of [ 7398-82-5 ]

Product Details of [ 7398-82-5 ]

Calculated chemistry of [ 7398-82-5 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 7398-82-5 ]

Application In Synthesis of [ 7398-82-5 ]

[ 7398-82-5 ] Synthesis Path-Downstream 1~11

Related Functional Groups of [ 7398-82-5 ]

Aryls

Chlorides

Benzyl Chlorides

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 7398-82-5 ]