4-Chloro-3-fluorobenzotrifluoride

Base Information

• Chemical Name: 4-Chloro-3-fluorobenzotrifluoride
• CAS No.: 32137-20-5
• Molecular Formula: C7H3 Cl F4
• Molecular Weight: 198.547
• Hs Code.: 29039990
• European Community (EC) Number: 671-127-2
• DSSTox Substance ID: DTXSID30371432
• Nikkaji Number: J144.798J
• Wikidata: Q82158763
• Mol file: 32137-20-5.mol

Synonyms:4-Chloro-3-fluorobenzotrifluoride;32137-20-5;1-chloro-2-fluoro-4-(trifluoromethyl)benzene;3-fluoro-4-chlorobenzotrifluoride;Benzene, 1-chloro-2-fluoro-4-(trifluoromethyl)-;SCHEMBL5756914;DTXSID30371432;MFCD00060646;AKOS009158360;AM62323;AS-17839;1-chloro-2-fluoro-4-trifluoromethyl-benzene;A5785;C3216;CS-0020154;FT-0618066;A821170;1-chloranyl-2-fluoranyl-4-(trifluoromethyl)benzene

Chemical Property of 4-Chloro-3-fluorobenzotrifluoride

Chemical Property:

• Refractive Index: 1.44
• Boiling Point: 146.5°Cat760mmHg
• Flash Point: 47.6°C
• PSA: 0.00000
• Density: 1.427g/cm³
• LogP: 3.49790
• Storage Temp.: 2-8°C
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 197.9859404
• Heavy Atom Count: 12
• Complexity: 156

Purity/Quality:

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

4-Chloro-3-fluorobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 26-36/37/39-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)F)Cl

Technology Process of 4-Chloro-3-fluorobenzotrifluoride

There total 5 articles about 4-Chloro-3-fluorobenzotrifluoride 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: 52.0%

3-bromo-4-chlorobenzotrifluoride (454-78-4) → 1-chloro-2-fluoro-4-(trifluoromethyl)benzene (32137-20-5)

Guidance literature:

3-bromo-4-chlorobenzotrifluoride; With TurboGrignard; In tetrahydrofuran; 1,4-dioxane; at 0 ℃; Inert atmosphere;

With N-fluorobis(benzenesulfon)imide; In dichloromethane; octadecafluorodecahydronaphthalene (cis+trans); at -78 - 20 ℃; Inert atmosphere;

DOI:10.1055/s-0029-1218816

Reference yield: 49.0%

1,2-dichloro-4-(trifluoromethyl)benzene (328-84-7) → 1,2-difluoro-4-(trifluoromethyl)benzene (32137-19-2) + 1-chloro-2-fluoro-4-(trifluoromethyl)benzene (32137-20-5) + 3-chloro-4-fluoro benzotrifluoride (78068-85-6)

Guidance literature:

With potassium carbonate; cesium fluoride; In dimethyl sulfoxide; for 13h; Heating;

DOI:10.1016/S0022-1139(00)85002-2

Reference yield:

1,2-difluoro-4-(trifluoromethyl)benzene (32137-19-2) → 1-chloro-2-fluoro-4-(trifluoromethyl)benzene (32137-20-5)

Guidance literature:

upstream raw materials:

1,2-dichloro-4-(trifluoromethyl)benzene

2-fluoro-5-(trifluoromethyl)aniline

1,2-difluoro-4-(trifluoromethyl)benzene

3-bromo-4-chlorobenzotrifluoride

Downstream raw materials:

1-(2-fluoro-4-trifluoromethyl-phenyl)-piperazine

3-chloro-2-fluoro-6-(trifluoromethyl)benzoic acid

Refernces

• 1、 Yamada, Shigeyuki,Gavryushin, Andrei,Knochel, Paul. "Convenient electrophilic fluorination of functionalized aryl and heteroaryl magnesium reagents". supporting information; experimental part. p. 2215 - 2218. Retrieved 2010/06/19.
• 2、 -. "Preparation of 3,4-difluorobenzotrifluoride". . . Retrieved 2008/06/13.