4-Bromo-2,6-bis(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 4-Bromo-2,6-bis(trifluoromethyl)benzoic acid
• CAS No.: 210491-38-6
• Molecular Formula: C9H3BrF6O2
• Molecular Weight: 337.016
• European Community (EC) Number: 960-806-1
• Mol file: 210491-38-6.mol

Synonyms:210491-38-6;4-Bromo-2,6-bis(trifluoromethyl)benzoic acid;2,6-Bis(trifluoromethyl)-4-bromo-benzoic acid;SCHEMBL4171508;MFCD13181613;AKOS022181560;AB93069;4-Bromo-2,6-bis(trifluoromethyl)benzoicacid;CS-0195393;E90824;Benzoic acid, 4-bromo-2,6-bis(trifluoromethyl)-

Chemical Property of 4-Bromo-2,6-bis(trifluoromethyl)benzoic acid

Chemical Property:

• PSA: 37.30000
• LogP: 4.18490
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 335.92206
• Heavy Atom Count: 18
• Complexity: 302

Purity/Quality:

98% ^*data from raw suppliers

2,6-Bis(trifluoromethyl)-4-bromo-benzoic acid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1C(F)(F)F)C(=O)O)C(F)(F)F)Br

Technology Process of 4-Bromo-2,6-bis(trifluoromethyl)benzoic acid

There total 3 articles about 4-Bromo-2,6-bis(trifluoromethyl)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: 92.0%

2,6-bis(trifluoromethyl)benzoic acid (24821-22-5) → 4-bromo-2,6-bis(trifluoromethyl)benzoic acid (210491-38-6)

Guidance literature:

With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; sulfuric acid; 1.) 0-5 deg C, 2 h, 2.) overnight, room temperature;

DOI:10.1016/S0040-4020(98)00362-7

Reference yield: 69.0%

sodium methylate (124-41-4) + 4-Bromo-2,6-bis-trifluoromethyl-benzoyl fluoride (210491-39-7) → 4-bromo-2,6-bis(trifluoromethyl)benzoic acid (210491-38-6) + 4-Methoxy-2,6-bis-trifluoromethyl-benzoic acid methyl ester

Guidance literature:

In methanol; for 20h; Heating;

DOI:10.1016/S0040-4020(98)00362-7

Reference yield:

1,3-bis(trifluoromethyl)benzene (402-31-3) → 4-bromo-2,6-bis(trifluoromethyl)benzoic acid (210491-38-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) t-BuOK, n-BuLi / 1.) THF, hexane, -95 deg C, 7 h, 2.) overnight

2: 92 percent / DBDMH, conc. H₂SO₄ / 1.) 0-5 deg C, 2 h, 2.) overnight, room temperature

With n-butyllithium; 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; sulfuric acid; potassium tert-butylate;

DOI:10.1016/S0040-4020(98)00362-7

upstream raw materials:

2,6-bis(trifluoromethyl)benzoic acid

sodium methylate

4-Bromo-2,6-bis-trifluoromethyl-benzoyl fluoride

1,3-bis(trifluoromethyl)benzene

Downstream raw materials:

4-Bromo-2,6-bis-trifluoromethyl-benzoyl fluoride

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-bis(trifluoromethyl)benzoic acid

methyl 4-bromo-2,6-bis(trifluoromethyl)benzoate

C₂₅H₂₈F₆N₄O₃S

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