2-(Carboxymethyl)-5-(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 2-(Carboxymethyl)-5-(trifluoromethyl)benzoic acid
• CAS No.: 207804-91-9
• Molecular Formula: C10H7F3O4
• Molecular Weight: 248.16
• DSSTox Substance ID: DTXSID90445784
• Nikkaji Number: J974.625K
• Wikidata: Q82264312
• Mol file: 207804-91-9.mol

Synonyms:2-(carboxymethyl)-5-(trifluoromethyl)benzoic acid;207804-91-9;Benzeneacetic acid, 2-carboxy-4-(trifluoromethyl)-;SCHEMBL2337724;DTXSID90445784;MGLYNUWGGMOQIN-UHFFFAOYSA-N;MB09824;FT-0706928;5-(Trifluoromethyl)-2-(carboxymethyl)benzoic acid;2-(carboxymethyl)-5-(trifluoromethyl)-benzoic acid

Chemical Property of 2-(Carboxymethyl)-5-(trifluoromethyl)benzoic acid

Chemical Property:

• PSA: 74.60000
• LogP: 2.03070
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 248.02964319
• Heavy Atom Count: 17
• Complexity: 313

Purity/Quality:

99%+ ^*data from raw suppliers

2-(carboxymethyl)-5-(trifluoromethyl)benzoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(Carboxymethyl)-5-(trifluoromethyl)benzoic acid

There total 5 articles about 2-(Carboxymethyl)-5-(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: 76.0%

→ 2-(carboxymethyl)-5-(trifluoromethyl)benzoic acid (207804-91-9)

Guidance literature:

Reference yield: 59.0%

2-bromo-5-(trifluoromethyl)benzoic acid (1483-56-3) + ethyl acetoacetate (141-97-9) → 2-(carboxymethyl)-5-(trifluoromethyl)benzoic acid (207804-91-9)

Guidance literature:

2-bromo-5-(trifluoromethyl)benzoic acid; ethyl acetoacetate; With sodium hydride; copper(I) bromide; In mineral oil; at 80 ℃; for 3.5h; Sealed tube; Inert atmosphere;

With sodium hydroxide; at 20 ℃; for 2h; under 760.051 Torr;

DOI:10.1002/chem.201800118

Reference yield:

2-(2-Carboxy-4-trifluoromethyl-phenyl)-malonic acid → 2-(carboxymethyl)-5-(trifluoromethyl)benzoic acid (207804-91-9)

Guidance literature:

In ethyl acetate; at 65 ℃; for 6h; Yield given;

DOI:10.1021/jo972184e

upstream raw materials:

2-chloro-5-trifluoromethylbenzoic acid

5-trifluoromethyl-2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)benzoic acid

2-bromo-5-(trifluoromethyl)benzoic acid

ethyl acetoacetate

Downstream raw materials:

2-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]ethanol

7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

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