2-(Trifluoromethyl)nicotinic acid Chemical Properties

Melting point:

184-188 °C

Boiling point:

259.9±40.0 °C(Predicted)

Density 

1.484±0.06 g/cm3(Predicted)

storage temp. 

Inert atmosphere,Room Temperature

solubility 

Methanol (Slightly)

form 

Solid

pka

2.50±0.36(Predicted)

color 

Off-White

InChI

InChI=1S/C7H4F3NO2/c8-7(9,10)5-4(6(12)13)2-1-3-11-5/h1-3H,(H,12,13)

InChIKey

BFROETNLEIAWNO-UHFFFAOYSA-N

SMILES

C1(C(F)(F)F)=NC=CC=C1C(O)=O

CAS DataBase Reference

131747-43-8(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi,Xn

Risk Statements 

22-36/37/38

Safety Statements 

26-37

WGK Germany 

3

HazardClass 

IRRITANT

HS Code 

29333990

2-(Trifluoromethyl)nicotinic acid Usage And Synthesis

Chemical Properties

White to light brown powder or crystal

Uses

An intermediate for agrochemical fungicides.

Uses

A intermediate for agrochemical fungicides

Synthesis

In a 250 mL three-necked flask, sodium hydroxide solution (310 g, 7 wt%) and ethyl 2-trifluoromethylnicotinate (100 g) were added. The reaction mixture was heated to 100 °C and the reaction was stirred at this temperature for 1 hour. The progress of the reaction was monitored by gas chromatography (GC). When the conversion reached 99%, the heating was stopped and the reaction mixture was cooled to room temperature. The reaction mixture was neutralized with hydrochloric acid solution (61 g, 30 wt%) to pH neutral. Subsequently, the reaction mixture was filtered and the solid product was washed with water to give 2-trifluoromethylnicotinic acid. Yield: 97%; purity: 99.5%.

References

[1] Patent: WO2018/55640, 2018, A1. Location in patent: Page/Page column 5

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