3,4-Dimethylbenzotrifluoride

Base Information

• Chemical Name: 3,4-Dimethylbenzotrifluoride
• CAS No.: 78164-31-5
• Molecular Formula: C9H9 F3
• Molecular Weight: 174.166
• Hs Code.: 2903999090
• European Community (EC) Number: 681-955-6
• DSSTox Substance ID: DTXSID80371841
• Nikkaji Number: J1.855.036I
• Wikidata: Q82159313
• Mol file: 78164-31-5.mol

Synonyms:3,4-Dimethylbenzotrifluoride;78164-31-5;1,2-dimethyl-4-(trifluoromethyl)benzene;4-(Trifluoromethyl)-o-xylene;Benzene, 1,2-dimethyl-4-(trifluoromethyl)-;SCHEMBL1755260;DTXSID80371841;CZFWZECMWNWDCU-UHFFFAOYSA-N;JNTDJFSMNAAQQL-UHFFFAOYSA-N;MFCD00079783;1,2-Dimethyl-4-trifluoromethylbenzene;1-trifluoromethyl-3,4-dimethylbenzene;AKOS006229591;AM82888;PS-8630;CS-0077626;FT-0614376;F21450;A839353

Chemical Property of 3,4-Dimethylbenzotrifluoride

Chemical Property:

• Vapor Pressure: 3mmHg at 25°C
• Refractive Index: 1.442
• Boiling Point: 70°C 10mm
• Flash Point: 70°C/10mm
• PSA: 0.00000
• Density: 1.12g/cm³
• LogP: 3.32220
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Sparingly), Methanol (Slightly)
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 174.06563477
• Heavy Atom Count: 12
• Complexity: 150

Purity/Quality:

99% ^*data from raw suppliers

3,4-Dimethylbenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(F)(F)F)C
• Uses: 3,4-Dimethylbenzotrifluoride could be a useful reagent for the preparation of bromodomain targeting degronimers for target protein degradation.

Technology Process of 3,4-Dimethylbenzotrifluoride

There total 13 articles about 3,4-Dimethylbenzotrifluoride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 92.0%

1,2-dimethyl-4-trifluoromethyl-cyclohexadiene-(1,4) (71740-88-0) → 1,2-dimethyl-4-(trifluoromethyl)benzene (78164-31-5)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In benzene; for 4h; Heating;

Reference yield: 77.0%

trifluoroacetic acid-methyl ester (431-47-0) + 3,4-dimethyliodobenzene (31599-61-8) → 1,2-dimethyl-4-(trifluoromethyl)benzene (78164-31-5)

Guidance literature:

With cesium fluoride; copper(l) iodide; In N,N-dimethyl-formamide; at 160 ℃; for 16h; Product distribution / selectivity; Inert atmosphere;

Reference yield: 57.0%

trifluoroacetic acid-methyl ester (431-47-0) + 4-bromo-o-xylene (583-71-1) → 1,2-dimethyl-4-(trifluoromethyl)benzene (78164-31-5)

Guidance literature:

With 1,10-Phenanthroline; cesium trifluoroacetate; copper(l) iodide; In N,N-dimethyl-formamide; at 160 ℃; for 16h; Product distribution / selectivity; Inert atmosphere;

upstream raw materials:

tetrachloromethane

o-xylene

1,2-dimethyl-4-trifluoromethyl-cyclohexadiene-(1,4)

1,3-dimethyl-2-(trifluoromethyl)benzene

Downstream raw materials:

4-(trifluoromethyl)phthalic acid

4-trifluoromethylphthalamide

4-trifluoromethylphthalodinitrile

5-trifluoromethylphthalimide

Refernces

• 1、 Keaveney, Sinead T.,Schoenebeck, Franziska. "Palladium-Catalyzed Decarbonylative Trifluoromethylation of Acid Fluorides". . p. 4073 - 4077. Retrieved 2018/03/21.
• 2、 Sato, Azusa,Han, Jianlin,Ono, Taizo,Wzorek, Alicja,Ace?a, José Luis,Soloshonok, Vadim A.. "Introducing a new radical trifluoromethylation reagent". supporting information. p. 5967 - 5970. Retrieved 2015/03/30.