2,3,5-Trifluorobenzoic acid

Base Information

• Chemical Name: 2,3,5-Trifluorobenzoic acid
• CAS No.: 654-87-5
• Molecular Formula: C7H3 F3 O2
• Molecular Weight: 176.095
• Hs Code.: 2916399090
• European Community (EC) Number: 629-971-4
• DSSTox Substance ID: DTXSID90380323
• Nikkaji Number: J837.770G
• Wikidata: Q72510871
• Mol file: 654-87-5.mol

Synonyms:2,3,5-Trifluorobenzoic acid;654-87-5;MFCD00061200;Benzoic acid, 2,3,5-trifluoro-;2,3,5-Trifluoro-benzoic acid;SCHEMBL1421628;CPZROMDDCPPFOO-UHFFFAOYSA-;AMY8660;DTXSID90380323;CPZROMDDCPPFOO-UHFFFAOYSA-N;CK2234;AKOS006230004;AC-4006;JS-4108;2,3,5-Trifluorobenzoic acid, AldrichCPR;SY038243;CS-0114058;FT-0609451;T2385;EN300-97977;A20078;InChI=1/C7H3F3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)

Chemical Property of 2,3,5-Trifluorobenzoic acid

Chemical Property:

• Vapor Pressure: 0.0217mmHg at 25°C
• Melting Point: 109 °C
• Boiling Point: 240℃
• PKA: 2.59±0.10(Predicted)
• Flash Point: 99℃
• PSA: 37.30000
• Density: 1.536
• LogP: 1.80210
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 176.00851382
• Heavy Atom Count: 12
• Complexity: 186

Purity/Quality:

97% ^*data from raw suppliers

2,3,5-Trifluorobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,3,5-Trifluorobenzoic acid

There total 4 articles about 2,3,5-Trifluorobenzoic 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: 93.0%

2,3,4,5-tetrafluorobenzoic acid (1201-31-6) → 2,3,5-trifluorobenzoic acid (654-87-5)

Guidance literature:

With ammonium hydroxide; zinc; at 20 ℃; for 29h;

DOI:10.1016/S0022-1139(99)00082-2

Reference yield:

1,2,5-trifluoro-3-(trifluoromethyl)benzene (392-91-6) → 2,3,5-trifluorobenzoic acid (654-87-5)

Guidance literature:

With aluminium trichloride; sulfuric acid;

DOI:10.1021/ja01510a021

Reference yield:

α,α,α,2,3,5-Hexafluoro-o-tolylhydrazine → 2,3,5-trifluorobenzoic acid (654-87-5)

Guidance literature:

α,α,α,2,3,5-Hexafluoro-o-tolylhydrazine; With copper(II) sulfate;

With water;

DOI:10.1021/jp993361d

upstream raw materials:

1,2,5-trifluoro-3-(trifluoromethyl)benzene

2,3,4,5-tetrafluorobenzoic acid

3,4,5,6-tetrafluorophthalic acid

Downstream raw materials:

2,3,5-trifluorobenzyl alcohol

1-(bromomethyl)-2,3,5-trifluorobenzene

6-methyl-4-(2,3,5-trifluorobenzyl)nicotinic acid

methyl 6-methyl-4-(2,3,5-trifluorobenzyl)nicotinate