2-Bromo-6-(trifluoromethoxy)benzoic acid

Base Information

• Chemical Name: 2-Bromo-6-(trifluoromethoxy)benzoic acid
• CAS No.: 403646-46-8
• Molecular Formula: C₈H₄BrF₃O₃
• Molecular Weight: 285.017
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID30455544
• Wikidata: Q72513267
• Mol file: 403646-46-8.mol

Synonyms:2-Bromo-6-(trifluoromethoxy)benzoic acid;403646-46-8;2-Bromo-6-(trifluoromethoxy)benzoicacid;Benzoic acid, 2-bromo-6-(trifluoromethoxy)-;SCHEMBL696013;DTXSID30455544;MFCD09266205;AKOS015900282;AM90097;2-Bromo-6-trifluoromethoxy-benzoic acid;AS-64590;CS-0084357;FT-0713248;2-bromo-6-[(trifluoromethyl)oxy]benzoic acid;D74504;A848958;2-Bromo-6-(trifluoromethoxy)benzoic acid, AldrichCPR

Chemical Property of 2-Bromo-6-(trifluoromethoxy)benzoic acid

Chemical Property:

• Vapor Pressure: 0.003mmHg at 25°C
• Refractive Index: 1.518
• Boiling Point: 270.178 °C at 760 mmHg
• PKA: 1.57±0.36(Predicted)
• Flash Point: 117.2 °C
• PSA: 46.53000
• Density: 1.797 g/cm³
• LogP: 3.04590
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 283.92959
• Heavy Atom Count: 15
• Complexity: 244

Purity/Quality:

97% ^*data from raw suppliers

2-bromo-6-(trifluoromethoxy)benzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)Br)C(=O)O)OC(F)(F)F

Technology Process of 2-Bromo-6-(trifluoromethoxy)benzoic acid

There total 2 articles about 2-Bromo-6-(trifluoromethoxy)benzoic acid 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: 90.0%

carbon dioxide (124-38-9,18923-20-1) + 1-bromo-3-(trifluoromethoxy)benzene (2252-44-0) → 3-bromo-6-(trifluoromethoxy)benzoic acid (403646-46-8)

Guidance literature:

1-bromo-3-(trifluoromethoxy)benzene; With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; at -100 ℃; for 2h;

carbon dioxide;

DOI:10.1002/1099-0690(200111)2001:21<3991::AID-EJOC3991>3.0.CO;2-J

Reference yield: 73.0%

carbon dioxide (124-38-9,18923-20-1) + 1-bromo-2-(trifluoromethoxy)benzene (64115-88-4) → 3-bromo-2-(trifluoromethoxy)benzoic acid (403646-45-7) + 3-bromo-6-(trifluoromethoxy)benzoic acid (403646-46-8)

Guidance literature:

1-bromo-2-(trifluoromethoxy)benzene; With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; at -100 ℃; for 2h;

carbon dioxide;

DOI:10.1002/1099-0690(200111)2001:21<3991::AID-EJOC3991>3.0.CO;2-J

Reference yield:

aniline (62-53-3) + 3-bromo-6-(trifluoromethoxy)benzoic acid (403646-46-8) → C14H9BrF3NO2 (1466566-01-7)

Guidance literature:

3-bromo-6-(trifluoromethoxy)benzoic acid; With thionyl chloride; at 65 ℃; for 3h;

aniline; In dichloromethane; at 0 ℃; for 0.5h;

upstream raw materials:

carbon dioxide

1-bromo-3-(trifluoromethoxy)benzene

1-bromo-2-(trifluoromethoxy)benzene

Downstream raw materials:

C₁₄H₉BrF₃NO₂

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