3-CHLORO-5-(TRIFLUOROMETHYL)BENZOIC ACID Chemical Properties

Melting point:

98-101℃

Boiling point:

263℃

Density 

1.523

Flash point:

113℃

storage temp. 

Sealed in dry,Room Temperature

Appearance

White to off-white Solid

Water Solubility 

Soluble in water.

InChI

InChI=1S/C8H4ClF3O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)

InChIKey

IDLOGBMWOUINGG-UHFFFAOYSA-N

SMILES

C(O)(=O)C1=CC(C(F)(F)F)=CC(Cl)=C1

CAS DataBase Reference

53985-49-2

Safety Information

HS Code 

2916399090

3-CHLORO-5-(TRIFLUOROMETHYL)BENZOIC ACID Usage And Synthesis

Uses

2-Chloro-5-(trifluoromethyl)benzoic acid may be used as surrogate standard to investigate the exposure and home contamination in urine and hand wipe samples collected from farmers.

Synthesis

A solution of tBuONO (35.2 g) and CuCl (38.6 g) in CH3CN (375 mL) was warmed to 45-50° C. The compound (50.0 g) obtained in step 2 was added slowly while cooling the reaction mixture to maintain 45-50° C. After stirring at 50° C. for 30 min, the mixture was cooled to 10° C. 6N Hydrochloric acid (250 mL) was added and the mixture was stirred for 10 min. The resultant product was extracted twice with ethyl acetate. The organic layer was-washed with 10% aqueous citric acid solution and water and dried, and the solvent was evaporated under reduced pressure. The obtained residue was purified by silica gel column chromatography (solvent gradient; 10→25% ethyl acetate/hexane) to give 3-chloro-5-(trifluoromethyl)benzoic acid (33.1 g, 60%) as a white powder.

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