3-Bromo-5-(trifluoromethoxy)benzoic acid

Base Information

• Chemical Name: 3-Bromo-5-(trifluoromethoxy)benzoic acid
• CAS No.: 453565-90-7
• Molecular Formula: C8H4BrF3O3
• Molecular Weight: 285.017
• Hs Code.: 2918990090
• European Community (EC) Number: 630-036-8
• DSSTox Substance ID: DTXSID40382337
• Wikidata: Q82173661
• Mol file: 453565-90-7.mol

Synonyms:3-Bromo-5-(trifluoromethoxy)benzoic acid;453565-90-7;3-Bromo-5-trifluoromethoxybenzoic acid;3-Bromo-5-(trifluoromethoxy)Benzoicacid;MFCD04116041;3-Bromo-5-trifluoromethoxy-benzoic acid;SCHEMBL1871974;DTXSID40382337;AMY14531;AKOS015834273;CS-W021863;DS-1641;PS-7193;SY109909;FT-0650888;A19968;EN300-141070;J-511977;3-Bromo-5-(trifluoromethoxy)benzoic acid, AldrichCPR;Z1509717102

Chemical Property of 3-Bromo-5-(trifluoromethoxy)benzoic acid

Chemical Property:

• Melting Point: 87-89℃
• Boiling Point: 290.6 °C at 760 mmHg
• PKA: 3.43±0.10(Predicted)
• Flash Point: 129.6 °C
• PSA: 46.53000
• Density: 1.797 g/cm³
• LogP: 3.04590
• Storage Temp.: 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

3-Bromo-5-trifluoromethoxybenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: C1=C(C=C(C=C1OC(F)(F)F)Br)C(=O)O

Technology Process of 3-Bromo-5-(trifluoromethoxy)benzoic acid

There total 1 articles about 3-Bromo-5-(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: 75.5%

4-amino-3-bromo-5-trifluoromethoxybenzoic acid (453565-89-4) → 3-bromo-5-(trifluoromethoxy)benzoic acid (453565-90-7)

Guidance literature:

With sulfuric acid; sodium nitrite; In sodium hydroxide; ethanol; water;

Reference yield: 100.0%

3-bromo-5-(trifluoromethoxy)benzoic acid (453565-90-7) → 3-bromo-5-(trifluoromethoxy)benzoyl chloride (1092461-36-3)

Guidance literature:

With thionyl chloride; for 2h; Reflux;

DOI:10.1016/j.cclet.2013.04.047

Reference yield: 90.0%

3-bromo-5-(trifluoromethoxy)benzoic acid (453565-90-7) → 3-hydroxy-5-(trifluoromethoxy)benzoic acid (1163141-52-3)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; sodium hydroxide; tert-butyl XPhos; In 1,4-dioxane; water; at 100 ℃; for 3h; Inert atmosphere;

upstream raw materials:

4-amino-3-bromo-5-trifluoromethoxybenzoic acid

Downstream raw materials:

3-cyano-5-(trifluoromethoxy)benzoic acid

(3-bromo-5-trifluoromethoxyphenyl)methanol

3-morpholino-5-(trifluoromethoxy)benzoic acid

3-(pyrrolidin-1-yl)-5-(trifluoromethoxy)benzoic acid