5-Fluoro-2-(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 5-Fluoro-2-(trifluoromethyl)benzoic acid
• CAS No.: 654-99-9
• Molecular Formula: C8H4F4O2
• Molecular Weight: 208.112
• Hs Code.: 29163990
• European Community (EC) Number: 626-221-8
• DSSTox Substance ID: DTXSID90350864
• Wikidata: Q72477320
• Mol file: 654-99-9.mol

Synonyms:5-Fluoro-2-(trifluoromethyl)benzoic acid;654-99-9;2-trifluoromethyl-5-fluorobenzoic acid;5-fluoro-2-trifluoromethylbenzoic acid;MFCD00083521;alpha,alpha,alpha,5-Tetrafluoro-o-toluic acid;2-trifluoromethyl-5-fluorobrnzoic acid;SCHEMBL222474;DTXSID90350864;CK2235;AKOS005067841;3-Fluoro-6-trifluoromethylbenzoic acid;AC-3994;AM84155;CS-W023084;5-fluoro 2-trifluoromethyl benzoic acid;5-Fluoro-2-(trifluoromethyl)benzoicacid;5-fluoro-2-trifluoromethyl benzoic acid;5-fluoro-2-trifluoromethyl-benzoic acid;AS-19099;F0761;FT-0620388;A20064;EN300-109336;5-Fluoro-2-(trifluoromethyl)benzoic acid, 98%;J-517499

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

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.0235mmHg at 25°C
• Melting Point: 80-83 °C(lit.)
• Boiling Point: 238.2 °C at 760 mmHg
• PKA: 2.89±0.36(Predicted)
• Flash Point: 97.8 °C
• PSA: 37.30000
• Density: 1.489 g/cm³
• LogP: 2.54270
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: slightly sol. in Methanol
• XLogP3: 2.4
• 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%,99%, ^*data from raw suppliers

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

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1F)C(=O)O)C(F)(F)F

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

There total 1 articles about 5-Fluoro-2-(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:

→ 5-fluoro-2-(trifluoromethyl)benzoic acid (654-99-9)

Guidance literature:

5-Fluor-2-trifluormethyl-benzamid 1) wss. H2SO4, 95-100grad 2) wss. Natriumnitrit-Lsg.;

Reference yield: 98.0%

phenylmethyl 1-piperazinecarboxylate (31166-44-6) + 5-fluoro-2-(trifluoromethyl)benzoic acid (654-99-9) → benzyl 4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate

Guidance literature:

With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In dimethyl sulfoxide; at 20 ℃; for 4h; Inert atmosphere;

Reference yield: 91.4%

5-fluoro-2-(trifluoromethyl)benzoic acid (654-99-9) + Ethyl oxalyl chloride (4755-77-5) → [4-(5-Fluoro-2-trifluoromethyl-benzoyl)-piperazin-1-yl]-oxo-acetic acid ethyl ester (1232028-62-4)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 1h;

Downstream raw materials:

4-(5-fluoro-2-trifluoromethyl-benzoyl)-piperazine-1-carboxylic acid tert-butyl ester

[4-(5-Fluoro-2-trifluoromethyl-benzoyl)-piperazin-1-yl]-oxo-acetic acid ethyl ester

4-(5-Fluoro-2-trifluoromethyl-benzoyl)-piperazine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester

5-phenyl-1H-pyrazole-3-carboxylic acid {2-[5-(5-fluoro-2-trifluoromethyl-benzoyl)-2,5-diaza-bicyclo[2.2.1]hept-2-yl]-2-oxo-ethyl}-amide

Refernces