5-Chloro-2-methylbenzotrifluoride

Base Information

• Chemical Name: 5-Chloro-2-methylbenzotrifluoride
• CAS No.: 1839-92-5
• Molecular Formula: C₈H₆ClF₃
• Molecular Weight: 194.584
• Hs Code.: 2903998090
• DSSTox Substance ID: DTXSID60472820
• Nikkaji Number: J1.635.019B
• Wikidata: Q82301984
• Mol file: 1839-92-5.mol

Synonyms:4-chloro-1-methyl-2-(trifluoromethyl)benzene;5-chloro-2-methylbenzotrifluoride;1839-92-5;2-Methyl-5-chlorobenzotrifluoride;MFCD09037961;4-Chloro-2-(trifluoromethyl)toluene;SCHEMBL170669;AMY6690;DTXSID60472820;BAA83992;2-methyl-5-monochlorobenzotrifluoride;AKOS005255763;CS-0324115

Chemical Property of 5-Chloro-2-methylbenzotrifluoride

Chemical Property:

• Boiling Point: 161.2±35.0 °C(Predicted)
• Density: 1.287±0.06 g/cm3(Predicted)
• Storage Temp.: 2-8°C
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 194.0110124
• Heavy Atom Count: 12
• Complexity: 155

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-Chloro-2-methylbenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)Cl)C(F)(F)F

Technology Process of 5-Chloro-2-methylbenzotrifluoride

There total 3 articles about 5-Chloro-2-methylbenzotrifluoride 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: 63.8%

o-trifluoromethyl-4-chloro-α,α-dichlorotoluene (157229-44-2) → 2-methyl-5-chlorobenzotrifluoride (1839-92-5)

Guidance literature:

With sodium hydroxide; In water;

Reference yield:

tetrachloromethane (56-23-5) + para-chlorotoluene (106-43-4) → 4-chloro-2-methyl-1-(trifluoromethyl)benzene (13630-22-3) + 2-methyl-5-chlorobenzotrifluoride (1839-92-5) + 3-trifluoromethyl-4-chloro-toluene (80245-27-8)

Guidance literature:

With hydrogen fluoride; at 105 ℃; for 12h; Product distribution; Mechanism; further aromatics;

DOI:10.1016/S0022-1139(00)82619-6

Reference yield:

2-Methyl-5-chlor-benzotrichlorid (18964-63-1) → 2-methyl-5-chlorobenzotrifluoride (1839-92-5)

Guidance literature:

With antimony(III) fluoride;

upstream raw materials:

tetrachloromethane

para-chlorotoluene

2-Methyl-5-chlor-benzotrichlorid

o-trifluoromethyl-4-chloro-α,α-dichlorotoluene

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