4-Chloro-2-methyl-1-(trifluoromethyl)benzene

Base Information

• Chemical Name: 4-Chloro-2-methyl-1-(trifluoromethyl)benzene
• CAS No.: 13630-22-3
• Molecular Formula: C8H6ClF3
• Molecular Weight: 194.58100
• Hs Code.: 2903999090
• DSSTox Substance ID: DTXSID30507698
• Wikidata: Q82364072
• Mol file: 13630-22-3.mol

Synonyms:4-Chloro-2-methyl-1-(trifluoromethyl)benzene;13630-22-3;4-Chloro-2-methylbenzotrifluoride;5-Chloro-2-(trifluoromethyl)toluene;MFCD11226543;SCHEMBL3894448;DTXSID30507698;HVUMTRFHGYASJB-UHFFFAOYSA-N;4-Chloro-2-methyl-benzotrifluoride;AKOS005255750;3-methyl-4-trifluoromethylchlorobenzene;3-Methyl-4-trifluoromethyl-1-chlorobenzene

Chemical Property of 4-Chloro-2-methyl-1-(trifluoromethyl)benzene

Chemical Property:

• Melting Point: 158-160 °C
• Boiling Point: 160-162 °C
• PSA: 0.00000
• Density: 1.3105 g/cm3(Temp: 21 °C)
• LogP: 3.66720
• 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%min ^*data from raw suppliers

4-Chloro-2-methylbenzotrifluoride 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Chloro-2-methyl-1-(trifluoromethyl)benzene

There total 5 articles about 4-Chloro-2-methyl-1-(trifluoromethyl)benzene 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:

tetrachloromethane (56-23-5) + 1-chloro-3-methylbenzene (108-41-8) → 4-chloro-2-methyl-1-(trifluoromethyl)benzene (13630-22-3) + 2-chloro-4-methyl-1-trifluoromethylbenzene (74483-46-8)

Guidance literature:

With hydrogen fluoride; at 105 ℃; for 10h; Yield given. Yields of byproduct given;

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

Reference yield:

1-Chlor-3-methyl-4-trichlormethyl-benzol (13630-15-4) → 4-chloro-2-methyl-1-(trifluoromethyl)benzene (13630-22-3)

Guidance literature:

With hydrogen fluoride;

Reference yield:

4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one (3274-12-2) → 4-chloro-2-methyl-1-(trifluoromethyl)benzene (13630-22-3)

Guidance literature:

Multi-step reaction with 2 steps

1: PCl₅, POCl₃ / 155 - 165 °C

2: SbF₃

With phosphorus pentachloride; antimony(III) fluoride; trichlorophosphate;

upstream raw materials:

1-Chlor-3-methyl-4-trichlormethyl-benzol

tetrachloromethane

1-chloro-3-methylbenzene

para-chlorotoluene

Downstream raw materials:

1-chloro-5-methyl-2-nitro-4-(trifluoromethyl)benzene

4-nitro-2-(trifluoromethyl)benzoic acid

1-methyl-4-nitro-2-(trifluoromethyl) benzene

5-methyl-2-nitro-4-triflouromethyl-phenylamine

Refernces