3-Bromo-5-(trifluoromethyl)benzoic acid Chemical Properties

Melting point:

132.3-132.8

Boiling point:

284.3±40.0 °C(Predicted)

Density 

1.773±0.06 g/cm3(Predicted)

storage temp. 

Sealed in dry,Room Temperature

pka

3.38±0.10(Predicted)

form 

Solid

color 

White to Light yellow

InChI

InChI=1S/C8H4BrF3O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)

InChIKey

AMZBKZQMAZWIJM-UHFFFAOYSA-N

SMILES

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

CAS DataBase Reference

328-67-6(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi

Risk Statements 

36/37/38

Safety Statements 

26-36-36/37/39

HazardClass 

IRRITANT

HS Code 

29163990

3-Bromo-5-(trifluoromethyl)benzoic acid Usage And Synthesis

Chemical Properties

Solid

Synthesis

a) Synthesis of 3-bromo-5-trifluoromethylbenzoic acid (Compound 1.2): 36N sulfuric acid (1.5 mL) and N-bromosuccinimide (NBS, 2.75 g, 15.0 mmol) were sequentially added to a solution of trifluoroacetic acid (TFA, 5 mL) of 3-trifluoromethylbenzoic acid (1.90 g, 10.0 mmol) at room temperature. The reaction mixture was stirred for 30 min and then poured into water (200 mL) under vigorous stirring. The resulting suspension was filtered and the solid product was washed with water and dried to give the target compound 1.2 (2.45 g, 90% yield).

References

[1] Patent: US2006/69261, 2006, A1. Location in patent: Page/Page column 18

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