346603-63-2 | Methyl 2-methyl-3-(trifluoromethyl)benzoate

Packsize	Purity	Availability	Price	Discounted Price
1g	95%	in stock	$23.00	$16.00
5g	95%	in stock	$56.00	$39.00
10g	95%	in stock	$61.00	$43.00
100g	95%	in stock	$582.00	$407.00

Description

• Catalog Number: AD43441
• Chemical Name: Methyl 2-methyl-3-(trifluoromethyl)benzoate
• CAS Number: 346603-63-2
• Molecular Formula: C10H9F3O2
• Molecular Weight: 218.1725
• MDL Number: MFCD14698066
• SMILES: COC(=O)c1cccc(c1C)C(F)(F)F

Computed Properties

• Complexity: 237
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 15
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• XLogP3: 3

Upstream Synthesis Route

In the upstream synthesis route of Methyl 2-methyl-3-(trifluoromethyl)benzoate:

1. Begin with toluene as the starting material.
2. Subject toluene to Friedel-Crafts acylation using trifluoroacetic anhydride in the presence of a strong Lewis acid catalyst such as aluminum chloride (AlCl3) to introduce the trifluoromethyl group at the meta position, yielding 2-methyl-3-(trifluoromethyl)benzoyl chloride.
3. Hydrolyze 2-methyl-3-(trifluoromethyl)benzoyl chloride to form 2-methyl-3-(trifluoromethyl)benzoic acid.
4. Esterify the resulting acid using methanol with catalysis by sulfuric acid to produce Methyl 2-methyl-3-(trifluoromethyl)benzoate.

Conditions such as temperature, reaction time, and stoichiometry must be optimized for each step to achieve the desired compound with high yield and purity.