3-Chloro-4-fluorobenzotrifluoride

Base Information

• Chemical Name: 3-Chloro-4-fluorobenzotrifluoride
• CAS No.: 78068-85-6
• Molecular Formula: C7H3ClF4
• Molecular Weight: 198.547
• Hs Code.: 29039990
• European Community (EC) Number: 616-586-1
• DSSTox Substance ID: DTXSID1074884
• Nikkaji Number: J157.846D
• Wikidata: Q72450615
• Mol file: 78068-85-6.mol

Synonyms:3-Chloro-4-fluorobenzotrifluoride;78068-85-6;2-chloro-1-fluoro-4-(trifluoromethyl)benzene;Benzene, 2-chloro-1-fluoro-4-(trifluoromethyl)-;3-Cholor-4-fluorobenzo-trifluoride;3-chloro-4-fluoro benzotrifluoride;C7H3ClF4;1-chloro-2-fluoro-5-(trifluoromethyl)benzene;MFCD00042207;3-chloro-4-fluoro-1-(trifluoromethyl)benzene;3-Chloro-alpha,alpha,alpha,4-tetrafluorotoluene;SCHEMBL230800;C7-H3-Cl-F4;DTXSID1074884;3-chloro-4-fluoro-benzotrifluoride;3-chloro-4-fluoro-benzo trifluoride;AKOS005255545;AC-4126;AM62104;CS-W002201;A9846;FT-0615388;EN300-315783;3-chloro-4-fluoro-alpha,alpha,alpha-trifluorotoluene

Chemical Property of 3-Chloro-4-fluorobenzotrifluoride

Chemical Property:

• Appearance/Colour: Colorless transparent liquid
• Vapor Pressure: 1040mmHg at 25°C
• Refractive Index: 1.4355
• Boiling Point: 136.8 °C at 760 mmHg
• Flash Point: 42.2 °C
• PSA: 0.00000
• Density: 1.427 g/cm³
• LogP: 3.49790
• Storage Temp.: 0-10°C
• Solubility.: Chloroform, Methanol
• XLogP3: 3.5
• 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:

99.9% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi, Xn
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)Cl)F
• Uses: 3-Chloro-4-fluorobenzotrifluoride acts as a reagent in the synthesis of β-substituted 3-(4-aryloxyaryl)propanoic acid as GPR40 agonists.

Technology Process of 3-Chloro-4-fluorobenzotrifluoride

There total 6 articles about 3-Chloro-4-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: 90.0%

1,2-dichloro-4-(trifluoromethyl)benzene (328-84-7) → 3-chloro-4-fluoro benzotrifluoride (78068-85-6)

Guidance literature:

With potassium fluoride; tetraphenyl phosphonium chloride; In N,N-dimethyl acetamide; at 150 ℃; Solvent;

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:

anhydrous calcium chloride + 1-fluoro-2-nitro-4-trifluoromethyl-benzene (367-86-2) → 3-chloro-4-fluoro benzotrifluoride (78068-85-6)

Guidance literature:

upstream raw materials:

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

2-chloro-4-(trifluoromethyl)aniline

1-fluoro-2-nitro-4-trifluoromethyl-benzene

Downstream raw materials:

p-[(2-chloro-α,α,α-trifluoro-p-tolyl)oxy]aniline

1-benzyl-5-(2-chloro-4-trifluoromethyl-phenoxy)-1H-indole

ethyl 2-[6-(2-chloro-4-trifluoromethylphenoxy)indazol-1-yl] propionate

2-Chloro-α,α,α-trifluoro-p-tolyl m-fluorophenyl ether

Refernces

• 1、 Gonzalez-Trueba, Guadalupe,Paradisi, Cristina,Scorrano, Gianfranco. "On the Solubility of Fluoride Ion in Sulfolane, the Limiting Factor for Efficient Aromatic Nucleophilic Fluorinations". . p. 457 - 462. Retrieved 2007/10/03.
• 2、 Pews, R. G.,Gall, J. A.,Little, J. C.. "AROMATIC FLUORINE CHEMISTRY. PART 1. 3,4-DIFLUOROBENZOIC ACID AND DERIVATIVES VIA 3,4-DIFLUOROBENZOTRIFLUORIDE". . p. 365 - 370. Retrieved 2007/10/02.