Methyl 2-bromo-5-(trifluoromethyl)benzoate

Base Information

• Chemical Name: Methyl 2-bromo-5-(trifluoromethyl)benzoate
• CAS No.: 1026355-57-6
• Molecular Formula: C₉H₆BrF₃O₂
• Molecular Weight: 283.045
• Hs Code.: 2916399090
• European Community (EC) Number: 881-518-1
• DSSTox Substance ID: DTXSID10446571
• Nikkaji Number: J2.879.179H
• Wikidata: Q82265272
• Mol file: 1026355-57-6.mol

Synonyms:Methyl 2-bromo-5-(trifluoromethyl)benzoate;1026355-57-6;2-Bromo-5-(trifluoromethyl)benzoic acid methyl ester;Methyl2-bromo-5-(trifluoromethyl)benzoate;SCHEMBL15561128;Benzoic acid, 2-bromo-5-(trifluoromethyl)-, methyl ester;DTXSID10446571;AMY28599;MFCD09999461;AKOS016003886;CS-16461;CS-0097707;FT-0723688;D75912;A896744

Chemical Property of Methyl 2-bromo-5-(trifluoromethyl)benzoate

Chemical Property:

• PSA: 26.30000
• LogP: 3.25450
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 281.95033
• Heavy Atom Count: 15
• Complexity: 242

Purity/Quality:

98%min ^*data from raw suppliers

Methyl2-Bromo-5-(trifluoromethyl)benzoate ^*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)Br

Technology Process of Methyl 2-bromo-5-(trifluoromethyl)benzoate

There total 1 articles about Methyl 2-bromo-5-(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:

→ methyl 2-bromo-5-(trifluoromethyl)benzoate (1026355-57-6)

Guidance literature:

With sulfuric acid; at 20 ℃; for 4h; Reflux;

Reference yield: 62.0%

bis(pinacol)diborane (73183-34-3) + methyl 2-bromo-5-(trifluoromethyl)benzoate (1026355-57-6) → 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-trifluoropmethylbenzoic acid methyl ester (873846-89-0)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 85 ℃; for 16h;

DOI:10.1002/chem.201406290

Reference yield:

methyl 2-bromo-5-(trifluoromethyl)benzoate (1026355-57-6) → 2-cinnamyl-5-(trifluoromethyl)benzoic acid

Guidance literature:

Multi-step reaction with 3 steps

1: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane / 16 h / 85 °C

2: potassium phosphate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane; water / 19 h / 85 °C

3: lithium hydroxide monohydrate / tetrahydrofuran; methanol; water / 16 h / 50 °C

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium phosphate; lithium hydroxide monohydrate; potassium acetate; In tetrahydrofuran; 1,4-dioxane; methanol; water;

DOI:10.1002/chem.201406290

Downstream raw materials:

3-trifluoromethylbenzoic acid methyl ester

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-trifluoropmethylbenzoic acid methyl ester

Refernces