2-(Trifluoromethyl)terephthalic acid

Base Information

• Chemical Name: 2-(Trifluoromethyl)terephthalic acid
• CAS No.: 1483-47-2
• Molecular Formula: C9H5F3O4
• Molecular Weight: 234
• DSSTox Substance ID: DTXSID20557349
• Nikkaji Number: J929.860F
• Wikidata: Q82439212
• Mol file: 1483-47-2.mol

Synonyms:2-(Trifluoromethyl)terephthalic acid;1483-47-2;2-(trifluoromethyl)-1,4-Benzenedicarboxylic acid;1,4-Benzenedicarboxylic acid, 2-(trifluoromethyl)-;2-(Trifluoromethyl)benzene-1,4-dicarboxylic acid;YSWG827;SCHEMBL7026695;DTXSID20557349;VILUXUCAKGZKCA-UHFFFAOYSA-N;2-(Trifluoromethyl)terephthalicacid;MFCD06208277;AKOS022171874;AS-68364;A3247;CS-0157134;C72826

Chemical Property of 2-(Trifluoromethyl)terephthalic acid

Chemical Property:

• Melting Point: 264-265 °C(Solv: ethanol (64-17-5))
• Boiling Point: 362.7±42.0 °C(Predicted)
• PKA: 2.82±0.36(Predicted)
• PSA: 74.60000
• Density: 1.581±0.06 g/cm3(Predicted)
• LogP: 2.10180
• Storage Temp.: 2-8°C
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 234.01399312
• Heavy Atom Count: 16
• Complexity: 300

Purity/Quality:

98%min ^*data from raw suppliers

2-(Trifluoromethyl)terephthalicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(Trifluoromethyl)terephthalic acid

There total 7 articles about 2-(Trifluoromethyl)terephthalic 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-(trifluoromethyl)-4-methylbenzoic acid (120985-64-0) → 2-(trifluoromethyl)terephthalic acid (1483-47-2)

Guidance literature:

With sodium hydroxide; potassium permanganate; In water; for 2h; Heating;

DOI:10.1016/S0022-1139(00)83972-X

Reference yield: 81.0%

1,4-dimethyl-2-(trifluoromethyl)benzene (84796-70-3) → 2-(trifluoromethyl)terephthalic acid (1483-47-2)

Guidance literature:

With nitric acid; In water; at 180 ℃; for 24h;

DOI:10.1039/c4cc02175d

Reference yield:

2-bromo-1,4-benzenedicarboxylic acid (586-35-6) + trifluoromethylcopper(I) (77152-08-0) → 2-(trifluoromethyl)terephthalic acid (1483-47-2)

Guidance literature:

With triethylamine tris(hydrogen fluoride); In N,N-dimethyl-formamide; at 23 ℃; for 0.333333h; Glovebox; Sealed tube;

DOI:10.1021/jo401423h

upstream raw materials:

2-(trifluoromethyl)-4-methylbenzoic acid

1-carboxy-2-trifluoromethyl-4-methyl-1,4-cyclohexadiene

1-carboxy-2-trifluoromethyl-4-methyl-4,5-dibromo-1-cyclohexene

2-bromo-1,4-benzenedicarboxylic acid

Refernces

• 1、 Lishchynskyi, Anton,Novikov, Maxim A.,Martin, Eddy,Escudero-Adan, Eduardo C.,Novak, Petr,Grushin, Vladimir V.. "Trifluoromethylation of aryl and heteroaryl halides with fluoroform-derived CuCF3: Scope, limitations, and mechanistic features". . p. 11126 - 11146. Retrieved 2013/12/04.