2,4,5-Trifluorobenzoic acid

Base Information

• Chemical Name: 2,4,5-Trifluorobenzoic acid
• CAS No.: 446-17-3
• Molecular Formula: C7H3F3O2
• Molecular Weight: 176.095
• Hs Code.: 29163990
• European Community (EC) Number: 610-198-6
• DSSTox Substance ID: DTXSID20334571
• Nikkaji Number: J921.391K
• Wikidata: Q72510875
• Mol file: 446-17-3.mol

Synonyms:2,4,5-Trifluorobenzoic acid;446-17-3;Benzoic acid, 2,4,5-trifluoro-;2,4,5-trifluoro-benzoic acid;MFCD00013306;2,4,5-trifluoro benzoic acid;2,4,5-Trifluorobenzoicacid;SCHEMBL363928;AKAMNXFLKYKFOJ-UHFFFAOYSA-;DTXSID20334571;2,4,5-Trifluorobenzoic acid, 99%;AKOS005063814;AB01123;AC-4008;AS-9410;CS-W021496;AC-18421;SY009667;A7082;AM20040492;FT-0609805;T1586;EN300-106715;J-507056;F0001-1214;Z1203162173

Chemical Property of 2,4,5-Trifluorobenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.0188mmHg at 25°C
• Melting Point: 94-96 °C(lit.)
• Boiling Point: 241.9 °C at 760 mmHg
• PKA: 2.87±0.10(Predicted)
• Flash Point: 100.1 °C
• PSA: 37.30000
• Density: 1.536 g/cm³
• LogP: 1.80210
• Storage Temp.: Store below +30°C.
• Solubility.: Chloroform (Slightly), DMSO (Slightly)
• 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:

99% ^*data from raw suppliers

2,4,5-Trifluorobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1F)F)F)C(=O)O
• Uses: 2,4,5-Trifluorobenzoic Acid is a useful synthetic intermediate. It can be used to synthesize quinolone antibacterial agnts.

Technology Process of 2,4,5-Trifluorobenzoic acid

There total 28 articles about 2,4,5-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: 96.0%

N-(4-cyanophenyl)-2,4,5-trifluorobenzamide → 2,4,5-trifluorobenzoic acid (446-17-3)

Guidance literature:

With hydrogenchloride; at 80 ℃; for 5h; Sealed tube;

Reference yield: 95.0%

2',4',5'-trifluoroacetophenone (129322-83-4) → 2,4,5-trifluorobenzoic acid (446-17-3)

Guidance literature:

With sodium hypochlorite; for 6h; Heating;

Reference yield: 87.8%

3,4,6-trifluorophthalic acid (2251-54-9) → 2,4,5-trifluorobenzoic acid (446-17-3)

Guidance literature:

In water; ethyl acetate;

upstream raw materials:

1-bromo-2,4,5-trifluorobenzene

carbon dioxide

2',4',5'-trifluoroacetophenone

2,4,5-trifluorobenzonitrile

Downstream raw materials:

ethyl 2,4,5-trifluorobenzoate

4-(N-benzyl-N-methyl)amino-2,5-difluorobenzoic acid

2-(2,4-difluorophenylamino)-4,5-difluorobenzoic acid

2,4,5-trifluoro-benzamide

Refernces

• 1、 Khaled, Mohammad B.,El Mokadem, Roukaya K.,Weaver, Jimmie D.. "Hydrogen Bond Directed Photocatalytic Hydrodefluorination: Overcoming Electronic Control". . p. 13092 - 13101. Retrieved 2017/09/26.
• 2、 -. "INHIBITORS OF STEAROYL-COA DESATURASE". . . Retrieved 2009/06/27.