Methyl 2-(bromomethyl)-3-(trifluoromethyl)benzoate

Base Information

• Chemical Name: Methyl 2-(bromomethyl)-3-(trifluoromethyl)benzoate
• CAS No.: 346603-68-7
• Molecular Formula: C10H8BrF3O2
• Molecular Weight: 297.072
• DSSTox Substance ID: DTXSID50591195
• Mol file: 346603-68-7.mol

Synonyms:346603-68-7;METHYL 2-(BROMOMETHYL)-3-(TRIFLUOROMETHYL)BENZOATE;2-Bromomethyl-3-trifluoromethylbenzoic acid methyl ester;methyl 2-bromomethyl-3-(trifluoromethyl)benzoate;Benzoic acid, 2-(bromomethyl)-3-(trifluoromethyl)-, methyl ester;Methyl 2-bromomethyl-3-trifluoromethyl benzoate;SCHEMBL4630905;DTXSID50591195;MFCD20483807;AKOS030524895;AS-39012;DB-209124;CS-0451419;2-bromomethyl-3-trifluoromethyl-benzoic acid methyl ester;METHYL2-(BROMOMETHYL)-3-(TRIFLUOROMETHYL)BENZOATE

Chemical Property of Methyl 2-(bromomethyl)-3-(trifluoromethyl)benzoate

Chemical Property:

• PSA: 26.30000
• LogP: 3.38690
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 295.96598
• Heavy Atom Count: 16
• Complexity: 255

Purity/Quality:

98% ^*data from raw suppliers

Methyl2-(bromomethyl)-3-(trifluoromethyl)benzoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C(=CC=C1)C(F)(F)F)CBr

Technology Process of Methyl 2-(bromomethyl)-3-(trifluoromethyl)benzoate

There total 3 articles about Methyl 2-(bromomethyl)-3-(trifluoromethyl)benzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 86.0%

methyl 2-methyl-3-(trifluoromethyl)benzoate (346603-63-2) → methyl 2-(bromomethyl)-3-(trifluoromethyl)benzoate (346603-68-7)

Guidance literature:

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In tetrachloromethane; at 80 ℃; for 3h;

Reference yield:

2-methyl-3-(trifluoromethyl)benzoic acid (62089-35-4) → methyl 2-(bromomethyl)-3-(trifluoromethyl)benzoate (346603-68-7)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid / Reflux

2: N-Bromosuccinimide / dibenzoyl peroxide / benzene / 52 h / 20 °C / Reflux; Inert atmosphere

With N-Bromosuccinimide; sulfuric acid; dibenzoyl peroxide; In benzene;

Reference yield:

→ methyl 2-(bromomethyl)-3-(trifluoromethyl)benzoate (346603-68-7)

Guidance literature:

upstream raw materials:

methyl 2-methyl-3-(trifluoromethyl)benzoate

2-methyl-3-(trifluoromethyl)benzoic acid

Downstream raw materials:

(S)-4-methylsulfanyl-2-(1-oxo-4-trifluoromethyl-1,3-dihydro-isoindol-2-yl)-butyric acid methyl ester