Methyl 4-trifluoromethylbenzoate Chemical Properties

Melting point:

13-14 °C (lit.)

Boiling point:

94-95 °C/21 mmHg (lit.)

Density 

1.268 g/mL at 25 °C (lit.)

refractive index 

n20/D 1.451(lit.)

Flash point:

180 °F

storage temp. 

Sealed in dry,Room Temperature

solubility 

Chloroform (Slightly), Methanol (Slightly)

form 

Liquid

Specific Gravity

1.268

color 

Clear colorless to very pale yellow

BRN 

1963288

InChI

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

InChIKey

VAZWXPJOOFSNLB-UHFFFAOYSA-N

SMILES

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

CAS DataBase Reference

2967-66-0(CAS DataBase Reference)

NIST Chemistry Reference

3-CF3-C6H4-COOCH3(2967-66-0)

Safety Information

Hazard Codes 

Xi

Risk Statements 

36/37/38

Safety Statements 

26-37/39

WGK Germany 

3

HazardClass 

IRRITANT

HS Code 

29163990

Storage Class

10 - Combustible liquids

Hazard Classifications

Eye Irrit. 2
Skin Irrit. 2
STOT SE 3

MSDS

• Language:English Provider:SigmaAldrich
• Language:English Provider:ACROS
• Language:English Provider:ALFA

Methyl 4-trifluoromethylbenzoate Usage And Synthesis

Application

Methyl 4-(trifluoromethyl)benzoate can be used as a pharmaceutical chemical and organic synthesis intermediate. In organic synthesis transformations, the ester group in methyl 4-(trifluoromethyl)benzoate is a powerful functional group transformation intermediate.

Chemical Properties

clear colorless to very pale yellow liquid

Uses

Methyl 4-(trifluoromethyl)benzoate is an ester. The reduction of methyl (4-trifluoromethyl)benzoate catalyzed by MoO₂Cl₂ was reported.

General Description

Methyl 4-(trifluoromethyl)benzoate is an ester. The reduction of methyl (4-trifluoromethyl)benzoate catalyzed by MoO₂Cl₂ was reported.

Synthesis

To a two-necked round-bottomed flask equipped with a magnetic stirring bar and a reflux condenser were added aryl alkyl ketones (1 mmol, 1 equiv.), ammonium iodide (10 mol%) and methanol (5 ml) and the reaction mixture was stirred for some time. Then 3 equivalents of potassium peroxymonosulfate was slowly added to the mixture and the resulting solution was allowed to stir the reaction at 60 degrees Celsius for 30 h. The reaction was then quenched with aqueous sodium thiosulfate and the mixture was vigorously stirred for a few minutes. The reaction mixture was extracted with EtOAc (3x15 mL), the organic phase was washed with water (2x5 mL), then the organic phase was dried with anhydrous Na2SO4, filtered and the solvent was evaporated under reduced pressure, and the residue was purified by column chromatography (silica gel, hexane/ethyl acetate mixture) to give methyl 4-(trifluoromethyl)benzoate.

Methyl 4-trifluoromethylbenzoate(2967-66-0)Related Product Information

• 4-(Aminomethyl)benzoic acid
• Methyl 2-iodobenzoate
• Methylparaben
• Sodium benzoate
• Denatonium Benzoate Anhydrous
• 4-(Trifluoromethyl)benzoic acid
• Methyl acetate
• Methanol
• 2-(Trifluoromethyl)benzoic acid
• 3-(Trifluoromethyl)benzoic acid
• Emamectin benzoate
• 3-(Trifluoromethyl)anisole
• Paraquat dichloride
• Benzyl benzoate
• p-Toluic acid
• Kresoxim-methyl
• Acetonitrile
• o-Toluic acid