2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic Acid

Base Information

• Chemical Name: 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic Acid
• CAS No.: 5216-22-8
• Molecular Formula: C8HF7O2
• Molecular Weight: 262.084
• Hs Code.: 2916399090
• European Community (EC) Number: 822-960-7
• DSSTox Substance ID: DTXSID60380254
• Wikidata: Q82170418
• Mol file: 5216-22-8.mol

Synonyms:2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic Acid;5216-22-8;2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzoicacid;MFCD01631500;perfluoro-4-methylbenzoic acid;SCHEMBL10606616;DTXSID60380254;VSDRQVXQXFLZEG-UHFFFAOYSA-N;AKOS017344884;FS-4413;CS-0331892;FT-0635579;A828951

Chemical Property of 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic Acid

Chemical Property:

• Vapor Pressure: 2.97E-05mmHg at 25°C
• Melting Point: 109-110 °C
• Refractive Index: 1.58
• Boiling Point: 224.9 °C at 760 mmHg
• Flash Point: 89.8 °C
• PSA: 37.30000
• Density: 1.559 g/cm³
• LogP: 2.96000
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 1
• Exact Mass: 261.98647640
• Heavy Atom Count: 17
• Complexity: 289

Purity/Quality:

98%Min ^*data from raw suppliers

2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzoic Acid

There total 10 articles about 2,3,5,6-tetrafluoro-4-(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: 72.0%

1,2,4,5-tetrafluoro-3,6-bis-trifluoromethyl-benzene (651-89-8) → perfluoro-4-methylbenzoic acid (5216-22-8)

Guidance literature:

With antimony pentafluoride; trifluoroacetic acid; at 50 ℃; for 11h;

DOI:10.1016/j.jfluchem.2007.05.020

Reference yield:

2,3,5,6-tetrafluoro-4-trifluoromethyl-benzoyl fluoride (117338-23-5) → 2,3,5,6-tetrafluoroterephthalic acid (652-36-8) + perfluoro-4-methylbenzoic acid (5216-22-8)

Guidance literature:

With water; antimony pentafluoride; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts; 1.) 130 deg C, 10 h;

Reference yield:

1,2,4,5-tetrafluoro-3,6-bis-trifluoromethyl-benzene (651-89-8) → 2,3,5,6-tetrafluoroterephthalic acid (652-36-8) + perfluoro-4-methylbenzoic acid (5216-22-8)

Guidance literature:

With water; antimony pentafluoride; silica gel; at 75 ℃; for 4h; Product distribution; also in the absence of SiO₂; other temp. and time; multistep 1.) 75 deg C, 4 h;

upstream raw materials:

2,3,5,6-tetrafluoroterephthalic acid

1,2,4,5-tetrafluoro-3,6-bis-trifluoromethyl-benzene

2,3,5,6-tetrafluoro-4-trifluoromethyl-benzoyl fluoride

carbon dioxide

Downstream raw materials:

2,3,5,6-tetrafluoro-4-trifluoromethyl-benzoyl fluoride

2,3,5,6-tetrafluoroterephthalic acid difluoride

2,3,5,6-tetrafluoroterephthalic acid

2,3,5,6-tetrafluorobenzene-1,4-dicarbonyl dichloride

Refernces

• 1、 Zonov, Yaroslav V.,Karpov, Victor M.,Platonov, Vyacheslav E.. "Transformation of perfluorinated benzocycloalkenes and alkylbenzenes to their carbonyl derivatives under the action of CF3COOH/SbF5". . p. 1058 - 1064. Retrieved 2008/02/10.