3-Chloro-4-fluorobenzotrifluoride Chemical Properties

Boiling point:

137℃

Density 

1,49 g/cm³

refractive index 

1.4355

Flash point:

42°(108°F)

storage temp. 

Sealed in dry,2-8°C

solubility 

Chloroform, Methanol

form 

Oil

color 

Clear Colorless

BRN 

4309386

InChI

InChI=1S/C7H3ClF4/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H

InChIKey

BKHVEYHSOXVAOP-UHFFFAOYSA-N

SMILES

C1(F)=CC=C(C(F)(F)F)C=C1Cl

CAS DataBase Reference

78068-85-6(CAS DataBase Reference)

EPA Substance Registry System

Benzene, 2-chloro-1-fluoro-4-(trifluoromethyl)- (78068-85-6)

Safety Information

Hazard Codes 

Xi,Xn

Risk Statements 

36/37/38-20/21/22

Safety Statements 

26-36

RIDADR 

1993

Hazard Note 

Irritant

TSCA 

Yes

HazardClass 

3

PackingGroup 

Ⅲ

HS Code 

29039990

MSDS

• Language:English Provider:ALFA

3-Chloro-4-fluorobenzotrifluoride Usage And Synthesis

Chemical Properties

Clear colorless liquid

Uses

3-Chloro-4-fluorobenzotrifluoride acts as a reagent in the synthesis of β-substituted 3-(4-aryloxyaryl)propanoic acid as GPR40 agonists.

Synthesis

In a 500 mL four-neck flask equipped with a condenser, 200 mL of N,N-dimethylacetamide (DMA), 0.2 mol of 3,4-dichlorobenzotrifluoride, 1.0 mol of potassium fluoride, and 0.01 mol of tetraphenylphosphine chloride were added. The reaction mixture was heated to 150°C until the gas chromatography (GC) content of the feedstock 3,4-dichlorobenzotrifluoride was less than 1%. Upon completion of the reaction, potassium fluoride and catalyst were recovered by diafiltration for use in the next batch of the reaction. The mother liquor was dissolved and purified by distillation to give 3-chloro-4-fluorobenzotrifluoride in 99% purity and 90% yield.

References

[1] Patent: CN106554289, 2017, A. Location in patent: Paragraph 0025; 0026; 0027; 0030; 0031; 0032; 0035-0037
[2] Gazzetta Chimica Italiana, 1996, vol. 126, # 7, p. 457 - 462
[3] Gazzetta Chimica Italiana, 1996, vol. 126, # 7, p. 457 - 462

3-Chloro-4-fluorobenzotrifluoride (78068-85-6)Related Product Information

• 2-Chloro-4-fluorotoluene
• FLUOROLUBE GREASE, GR-362
• 3-Fluorobenzotrifluoride
• 2-Fluorobenzotrifluoride
• 3-Aminobenzotrifluoride
• 4-Fluorobenzotrifluoride
• 2-Methylbenzotrifluoride
• 4-Chlorotoluene
• 1,4-Bis(trifluoromethyl)-benzene
• 4-Bromobenzotrifluoride
• Benzotrifluoride
• Epichlorohydrin
• Ethylbenzene
• Allylbenzene
• λ-Cyhalothrin
• Benzene
• Chloroacetic acid
• Trifluoromethyl