2-Amino-5-bromo-3-(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 2-Amino-5-bromo-3-(trifluoromethyl)benzoic acid
• CAS No.: 50419-85-7
• Molecular Formula: C8H5BrF3NO2
• Molecular Weight: 284.032
• Hs Code.: 2916399090
• European Community (EC) Number: 810-881-0
• Mol file: 50419-85-7.mol

Synonyms:2-amino-5-bromo-3-(trifluoromethyl)benzoic acid;50419-85-7;SCHEMBL10215345;DQEHUKWTOSTBGZ-UHFFFAOYSA-N;MFCD19441382;AKOS027346338;PS-11256;DB-134559;2-amino-5-bromo-3-(trifluoromethyl)benzoicacid;G37821;EN300-7492110;Z1509726133

Chemical Property of 2-Amino-5-bromo-3-(trifluoromethyl)benzoic acid

Chemical Property:

• Boiling Point: 313.1±42.0 °C(Predicted)
• PKA: 4.12±0.10(Predicted)
• Density: 1.845±0.06 g/cm3(Predicted)
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 282.94558
• Heavy Atom Count: 15
• Complexity: 259

Purity/Quality:

99% ^*data from raw suppliers

2-Amino-5-bromo-3-(trifluoromethyl)benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 2-Amino-5-bromo-3-(trifluoromethyl)benzoic acid

There total 4 articles about 2-Amino-5-bromo-3-(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: 91.0%

2-amino-3-(trifluoromethyl)benzoic acid (313-12-2) → 2-amino-5-bromo-3-(trifluoromethyl)benzoic acid (50419-85-7)

Guidance literature:

With N-Bromosuccinimide; In dichloromethane; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.0c00130

Reference yield:

2-(trifluoromethyl)benzenamine (88-17-5) → 2-amino-5-bromo-3-(trifluoromethyl)benzoic acid (50419-85-7)

Guidance literature:

Multi-step reaction with 4 steps

1.1: sodium sulfate / water / 40 °C

1.2: 8 h / Reflux

2.1: sulfuric acid / 60 - 80 °C

3.1: sodium hydroxide; dihydrogen peroxide / water

4.1: N-Bromosuccinimide / N,N-dimethyl-formamide / 12 h / 100 °C

With N-Bromosuccinimide; sulfuric acid; dihydrogen peroxide; sodium sulfate; sodium hydroxide; In water; N,N-dimethyl-formamide;

DOI:10.1016/j.cclet.2017.01.019

Reference yield:

2-hydroxyimino-N-(2-trifluoromethyl-phenyl)-acetamide (444-93-9) → 2-amino-5-bromo-3-(trifluoromethyl)benzoic acid (50419-85-7)

Guidance literature:

Multi-step reaction with 3 steps

1: sulfuric acid / 60 - 80 °C

2: sodium hydroxide; dihydrogen peroxide / water

3: N-Bromosuccinimide / N,N-dimethyl-formamide / 12 h / 100 °C

With N-Bromosuccinimide; sulfuric acid; dihydrogen peroxide; sodium hydroxide; In water; N,N-dimethyl-formamide;

DOI:10.1016/j.cclet.2017.01.019

upstream raw materials:

2-amino-3-(trifluoromethyl)benzoic acid

2-(trifluoromethyl)benzenamine

2-hydroxyimino-N-(2-trifluoromethyl-phenyl)-acetamide

7-trifluoromethylisatin

Downstream raw materials:

C₈H₆BrF₃N₂O

C₁₂H₁₀BrF₃N₂O₄

C₂₁H₁₄F₃N₃O₂S

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