3-Bromo-5-cyanobenzotrifluoride Chemical Properties

Boiling point:

216.0±35.0 °C(Predicted)

Density 

1.71±0.1 g/cm3(Predicted)

storage temp. 

Keep in dark place,Sealed in dry,Room Temperature

solubility 

Chloroform (Slightly), Ethyl Acetate (Slightly)

form 

Oil

color 

Colourless

InChI

InChI=1S/C8H3BrF3N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3H

InChIKey

KZFVJLGAVFCPAZ-UHFFFAOYSA-N

SMILES

C(#N)C1=CC(C(F)(F)F)=CC(Br)=C1

Safety Information

Hazard Codes 

Xi,Xn

Risk Statements 

22-36

Safety Statements 

26

HS Code 

2926907090

3-Bromo-5-cyanobenzotrifluoride Usage And Synthesis

Chemical Properties

colorless to light yellow liquid

Synthesis

General procedure for the synthesis of 3-bromo-5-trifluoromethylbenzonitrile from 3-bromo-5-(trifluoromethyl)benzamide: 3-bromo-5-(trifluoromethyl)benzamide (420 mg, 1.56 mmol) and 2,4,6-trichloro-1,3,5-triazine (437 mg, 2.35 mmol) were dissolved in N,N-dimethylformamide (DMF, 4 mL). The reaction was stirred at room temperature overnight. A white precipitate was observed during the reaction. Upon completion of the reaction, water (10 mL) was added to the mixture and extracted with ethyl acetate (EA, 20 mL × 2). The organic phases were combined, washed with saturated saline (30 mL), dried over anhydrous sodium sulfate (Na2SO4), filtered and concentrated under reduced pressure to afford the target compound 3-bromo-5-trifluoromethylbenzonitrile (330 mg, 84% yield) as a brown oil. Its nuclear magnetic resonance hydrogen spectrum (1H NMR, 400 MHz, CDCl3) data were as follows: δ 7.99 (s, 1H), 7.98 (s, 1H), 7.85 (s, 1H).

References

[1] Patent: WO2014/206344, 2014, A1. Location in patent: Page/Page column 75; 76

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