2-Fluoro-6-(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 2-Fluoro-6-(trifluoromethyl)benzoic acid
• CAS No.: 32890-94-1
• Molecular Formula: C8H4F4O2
• Molecular Weight: 208.112
• Hs Code.: 29163990
• European Community (EC) Number: 626-017-9
• DSSTox Substance ID: DTXSID40350793
• Nikkaji Number: J267.272C
• Wikidata: Q72477295
• Mol file: 32890-94-1.mol

Synonyms:2-Fluoro-6-(trifluoromethyl)benzoic acid;32890-94-1;Benzoic acid, 2-fluoro-6-(trifluoromethyl)-;MFCD00040981;2-fluoro-6-trifluoromethylbenzoic acid;6-fluoro-2-trifluoromethylbenzoic acid;alpha,alpha,alpha,6-Tetrafluoro-o-toluic Acid;SCHEMBL503596;AMY2978;DTXSID40350793;BBL027960;CK2237;STK802264;AKOS005258423;AB01843;AC-3990;PS-8048;2-Fluoro-6-(trifluoromethyl)benzoicacid;2-fluoro-6-trifluoromethyl-benzoic acid;AM808184;SY049349;F0757;FT-0612383;EN300-97669;A20058;2-Fluoro-6-(trifluoromethyl)benzoic acid, 99%;J-018919;Z1269121214

Chemical Property of 2-Fluoro-6-(trifluoromethyl)benzoic acid

Chemical Property:

• Appearance/Colour: White to pale yellowish crystalline chunks
• Vapor Pressure: 0.0339mmHg at 25°C
• Melting Point: 85-87 °C(lit.)
• Boiling Point: 231.903 °C at 760 mmHg
• PKA: 2.30±0.36(Predicted)
• Flash Point: 94.052 °C
• PSA: 37.30000
• Density: 1.49 g/cm³
• LogP: 2.54270
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble 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

2-Fluoro-6-(trifluoromethyl)benzoic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)F)C(=O)O)C(F)(F)F
• Uses: 2-Fluoro-6-(trifluoromethyl)benzoic acid may be used in chemical synthesis.

Technology Process of 2-Fluoro-6-(trifluoromethyl)benzoic acid

There total 4 articles about 2-Fluoro-6-(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: 88.4%

2-fluoro-6-(trifluoromethyl)benzaldehyde (60611-24-7) → 2-fluoro-6-(trifluoromethyl)benzoic acid (32890-94-1)

Guidance literature:

With potassium permanganate; In water; at 35 - 50 ℃; for 1h; Temperature; Large scale;

Reference yield: 85.0%

carbon dioxide (124-38-9,18923-20-1) + 3-fluoro-trifluoromethylbenzene (401-80-9) → 2-fluoro-6-(trifluoromethyl)benzoic acid (32890-94-1)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; at -78 - -60 ℃; for 5h; Inert atmosphere;

Reference yield:

n-butyllithium (109-72-8,29786-93-4) + 3-fluoro-trifluoromethylbenzene (401-80-9) → 2-fluoro-6-(trifluoromethyl)benzoic acid (32890-94-1)

Guidance literature:

In tetrahydrofuran; diethyl ether; water;

upstream raw materials:

n-butyllithium

3-fluoro-trifluoromethylbenzene

carbon dioxide

2-fluoro-6-(trifluoromethyl)benzaldehyde

Downstream raw materials:

potassium 2-fluoro-6-(trifluoromethyl)benzoate

(2-fluoro-6-(trifluoromethyl) phenyl)methanamine

(2-fluoro-6-(trifluoromethyl)phenyl)methanol

2-fluoro-6-(trifluoromethyl)benzoic anhydride

Refernces

• 1、 -. "Preparation method of Elagolix intermediate 2-fluoro-6-trifluoromethyl benzylamine". Paragraph 0027-0030. . Retrieved 2020/11/23.