2-Fluoro-5-(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 2-Fluoro-5-(trifluoromethyl)benzoic acid
• CAS No.: 115029-23-7
• Molecular Formula: C8H4F4O2
• Molecular Weight: 208.112
• Hs Code.: 29163990
• European Community (EC) Number: 626-965-3
• DSSTox Substance ID: DTXSID70350862
• Nikkaji Number: J2.650.826F
• Wikidata: Q72477311
• Mol file: 115029-23-7.mol

Synonyms:2-Fluoro-5-(trifluoromethyl)benzoic acid;115029-23-7;2-fluoro-5-trifluoromethylbenzoic acid;2-Fluoro-5-(trifluoromethyl)benzoicacid;Benzoic acid, 2-fluoro-5-(trifluoromethyl)-;MFCD00061292;2-Fluoro-5-(Trifluoromethyl)Benzoic Acid 98%;Maybridge1_006396;2-Fluoro-5-trifluoromethylbenzioc acid;SCHEMBL43771;HMS559K16;DTXSID70350862;3-carboxy,4-fluorobenzotrifluoride;BBL100258;STL553826;AKOS005257733;AC-3989;CS-W015233;DS-0811;PS-8051;2-fluoro-5-trifluoromethyl-benzoic acid;RH 00293;SY031701;2-fluoro-5-(trifluoromethyl)-benzoic acid;AM20060117;F0620;FT-0612347;EN300-50859;2-Fluoro-5-(trifluoromethyl)benzoic acid, 98%;J-003219

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

Chemical Property:

• Vapor Pressure: 0.027mmHg at 25°C
• Melting Point: 100-103 °C(lit.)
• Boiling Point: 235.8 °C at 760 mmHg
• PKA: 2.84±0.10(Predicted)
• Flash Point: 96.4 °C
• PSA: 37.30000
• Density: 1.489 g/cm³
• LogP: 2.54270
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly),
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 208.01474201
• Heavy Atom Count: 14
• Complexity: 226

Purity/Quality:

98% ^*data from raw suppliers

2-Fluoro-5-(trifluoromethyl)benzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

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

There total 5 articles about 2-Fluoro-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: 94.0%

2-fluoro-5-trifluoromethylbenzaldehyde (146137-78-2) → 2-fluoro-5-(trifluoromethyl)benzoic acid (115029-23-7)

Guidance literature:

With oxygen; Langlois reagent; In acetonitrile; at 25 ℃; for 12h; under 760.051 Torr; Irradiation; Green chemistry;

DOI:10.1039/d0gc00383b

Reference yield: 64.0%

4-Fluorobenzotrifluoride (402-44-8) → 2-fluoro-5-(trifluoromethyl)benzoic acid (115029-23-7)

Guidance literature:

With sodium hydroxide; n-butyllithium; In tetrahydrofuran; hexane; water; ethyl acetate;

Reference yield:

dihydroxy-methyl-borane (13061-96-6) + 2-bromo-6-fluoro-3-(trifluoromethyl)benzoic acid → 6-fluoro-2-methyl-3-(trifluoromethyl)benzoic acid + 2-fluoro-5-(trifluoromethyl)benzoic acid (115029-23-7)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In tetrahydrofuran; at 65 - 75 ℃; Overall yield = 84 percent; Overall yield = 2.27 g; Inert atmosphere;

upstream raw materials:

carbon dioxide

4-Fluorobenzotrifluoride

2-fluoro-5-trifluoromethylbenzaldehyde

1-bromo-2-(trifluoromethyl)-5-fluorobenzene

Downstream raw materials:

2-fluoro-5-trifluoromethylbenzoic acid methyl ester

tert-butyl 2-(2-fluoro-5-(trifluoromethyl)benzamido)acetate

2-morpholino-5-(trifluoromethyl)benzoic acid

N-[(2Z)-3-butyl[1,3]thiazolo[4,5-c]pyridin-2(3H)-ylidene]-2-fluoro-5-(trifluoromethyl)benzamide

Refernces

• 1、 -. "CARBOXAMIDES AS MODULATORS OF SODIUM CHANNELS". . . Retrieved 2020/07/25.
• 2、 Bridges,Lee,Maduakor,Schwartz. "Fluorine as an ortho-directing group in aromatic metalation: Generality of the reaction and the high position of fluorine in the Dir-Met potency scale". . p. 7495 - 7498. Retrieved 2007/10/02.