4-Chlorobenzotrifluoride

Base Information

• Chemical Name: 4-Chlorobenzotrifluoride
• CAS No.: 98-56-6
• Deprecated CAS: 92709-16-5
• Molecular Formula: C7H4ClF3
• Molecular Weight: 180.557
• Hs Code.: 2903.69
• European Community (EC) Number: 202-681-1
• NSC Number: 10309
• UN Number: 2234
• UNII: 694YO34JHC
• DSSTox Substance ID: DTXSID7024821
• Nikkaji Number: J31.775F
• Wikipedia: Parachlorobenzotrifluoride
• Wikidata: Q410670
• ChEMBL ID: CHEMBL1797001
• Mol file: 98-56-6.mol

Synonyms:1-chloro-4-(trifluoromethyl)benzene

Chemical Property of 4-Chlorobenzotrifluoride

Chemical Property:

• Appearance/Colour: Clear colourless to light yellow liquid
• Vapor Pressure: 0.0044mmHg at 25°C
• Melting Point: -36 °C(lit.)
• Refractive Index: 1.4460
• Boiling Point: 138.5 °C at 760 mmHg
• Flash Point: 47.2 °C
• PSA: 0.00000
• Density: 1.338 g/cm³
• LogP: 3.35880
• Storage Temp.: Flammables area
• Solubility.: 56mg/l
• Water Solubility.: 29 ppm (23 ºC)
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 179.9953623
• Heavy Atom Count: 11
• Complexity: 124
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

4-Chlorobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,F,N
• Hazard Codes: Xi,F,N
• Statements: 10-36/37/38
• Safety Statements: 26-36-24/25-16-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Halogenated Monoaromatics
• Canonical SMILES: C1=CC(=CC=C1C(F)(F)F)Cl
• Description: 4-Chlorobenzotrifluoride acts as an important intermediate for dyes, pharmaceuticals, pesticides, insecticides and herbicides. It is widely used in various applications including adhesives, pigments, sealant chemicals, paints and coatings as well as being used as an active component of polyurethane finishes. It is also used as an environmental friendly solvent for cleaning or degreasing and dielectric fluid. Because of its high capacity to dissolve inks, it is also used in the printing industry. Finally, it also finds applications in xylene replacement in cleaners, thinners and other aromatic hydrocarbon blends1. Other applications for PCBTF include resins, epoxy resins, diluents, graffiti removers, and various other solvent applications.
• Uses: A benzene derivative; displays mutagenic and toxic activity. Chemical intermediate for dinitroaniline herbicides, dyes. As dielectric fluid and as solvent. 4-Chlorobenzotrifluoride acts as an important intermediate for dyes. It is used as an active component of polyurethane finishes. It is also used in adhesives, pigments, sealant chemicals, paints and coatings. Further, it is used as an environmental friendly solvent for cleaning or degreasing and dielectric fluid. It has a high capacity to dissolve inks, which is used in the printing industry. In addition to this, it is also used as xylene replacement in cleaners, thinners and other aromatic hydrocarbon blends.

Technology Process of 4-Chlorobenzotrifluoride

There total 66 articles about 4-Chlorobenzotrifluoride 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: 96.0%

4-trifluoromethylphenylboronic acid (128796-39-4) → 4-chlorobenzotrifluoride (98-56-6)

Guidance literature:

With N-chloro-succinimide; In acetonitrile; at 80 ℃; for 12h;

DOI:10.1039/c6ra25666j

Reference yield: 82.0%

1-Chloro-4-iodobenzene (637-87-6) + trifluoroacetic acid-methyl ester (431-47-0) → 4-chlorobenzotrifluoride (98-56-6)

Guidance literature:

With cesium fluoride; copper(l) iodide; In N,N-dimethyl-formamide; at 180 ℃; for 8h;

DOI:10.1016/j.jfluchem.2007.08.001

Reference yield: 81.0%

1-Chloro-4-iodobenzene (637-87-6) + metyhyl chlorodifluoroacetate (1514-87-0) → 4-chlorobenzotrifluoride (98-56-6)

Guidance literature:

With potassium fluoride; copper(l) iodide; In N,N-dimethyl-formamide; at 100 ℃; for 8h;

DOI:10.1016/0040-4039(91)80566-O

upstream raw materials:

4-chlorotrichloromethylbenzene

4-trifluoromethylphenylamine

bromochlorobenzene

Bromotrifluoromethane

Downstream raw materials:

{p-[(α,α,α-trifluoro-p-tolyl)oxy]phenyl}acetic acid

4-(trifluoromethyl)phenyl isopropyl sulfide

2-(4-trifluoromethylphenyl)pyridine

1-(4(-trifluoromethyl)phenyl)pyrrolidine

Refernces

• 1、 -. "Novel synthetic method of halogenated aromatic hydrocarbon". Paragraph 0017-0032. . Retrieved 2020/01/25.
• 2、 -. "Synthesis method of 4-chlorobenzotrifluoride". Paragraph 0020-0035. . Retrieved 2019/12/02.