4-Methyl-3-(trifluoromethyl)benzoic acid Chemical Properties

Melting point:

182-186°C

Boiling point:

268.6±40.0 °C(Predicted)

Density 

1.345±0.06 g/cm3(Predicted)

storage temp. 

Sealed in dry,Room Temperature

solubility 

soluble in Methanol

form 

powder to crystal

pka

3.94±0.10(Predicted)

color 

White to Almost white

InChI

InChI=1S/C9H7F3O2/c1-5-2-3-6(8(13)14)4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)

InChIKey

CAPKAYDTKWGFQB-UHFFFAOYSA-N

SMILES

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

CAS DataBase Reference

261952-01-6(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi,T+,Xn

Risk Statements 

36/37/38-26/27/28-36-22

Safety Statements 

26-37/39-24/25-37

HazardClass 

IRRITANT

HS Code 

29163100

MSDS

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4-Methyl-3-(trifluoromethyl)benzoic acid Usage And Synthesis

Chemical Properties

Light brown solid

Uses

4-Methyl-3-(trifluoromethyl)benzoic acid, can be used as an intermediate in the synthesis of Bafetinib (B109050), which is a substituted benzamide derivative structurally related to STI-571 (Imatinib Mesylate). It was identified as highly potent Bcr-Abl kinase inhibitor. It is a COVID19-related research product.

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