2,4,6-Trifluorobenzoic acid

Base Information

• Chemical Name: 2,4,6-Trifluorobenzoic acid
• CAS No.: 28314-80-9
• Molecular Formula: C7H3F3O2
• Molecular Weight: 176.095
• Hs Code.: 29163990
• European Community (EC) Number: 623-645-5
• DSSTox Substance ID: DTXSID50334327
• Nikkaji Number: J1.538.008J
• Wikidata: Q72510865
• Mol file: 28314-80-9.mol

Synonyms:2,4,6-Trifluorobenzoic acid;28314-80-9;BENZOIC ACID, 2,4,6-TRIFLUORO-;2,4,6-Trifluorobenzoicacid;MFCD00042398;C7H3F3O2;2,4,6-Trifluorobenzioc acid;2.4.6-Trifluorbenzoesaeure;SCHEMBL288979;2,4,6-triflluorobenzoic acid;DTXSID50334327;2,4,6-F3C6H2COOH;2,4,6-Trifluorobenzoic acid, 98%;AKOS000152490;AC-4009;BENZOIC ACID,2,4,6-TRIFLUORO;CS-W002210;CS-11287;MESOXALICACIDMONOHYDRATEDISODIUMSALT;SY014352;AM20040089;FT-0609862;T2409;EN300-67167;J-507075;Z285150322;2,3-DIHYDROXY NAPHTHALENE-6-SODIUM SULFONATE(DIHYDROXY R SALT)

Chemical Property of 2,4,6-Trifluorobenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 51.5mmHg at 25°C
• Melting Point: 138-144 °C
• Refractive Index: 1.383
• Boiling Point: 218.2 °C at 760 mmHg
• PKA: 2.28±0.10(Predicted)
• Flash Point: 85.7 °C
• PSA: 37.30000
• Density: 1.536 g/cm³
• LogP: 1.80210
• Storage Temp.: Room temperature.
• Solubility.: soluble in Methanol
• 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: 174

Purity/Quality:

99% ^*data from raw suppliers

2,4,6-Trifluorobenzoic 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

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1F)C(=O)O)F)F
• Uses: 2,4,6-Trifluorobenzoic Acid is used in preparation of Difluorophenol.

Technology Process of 2,4,6-Trifluorobenzoic acid

There total 10 articles about 2,4,6-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: 97.3%

3,5-dichloro-2,4,6-trifluorobenzoic acid (13656-36-5) → 2,4,6-trifluorobenzoic acid (28314-80-9)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; magnesium oxide; In water; at 80 - 85 ℃; for 10h; under 6000.6 - 6750.68 Torr; Temperature;

Reference yield: 95.0%

2,4,6-trifluorobenzonitrile (96606-37-0,103498-69-7) → 2,4,6-trifluorobenzoic acid (28314-80-9)

Guidance literature:

With sulfuric acid; water; at 140 ℃; Reagent/catalyst; Temperature;

Reference yield: 90.0%

carbon dioxide (124-38-9,18923-20-1) + 1,3,5-trifluorobenzene (372-38-3) → 2,4,6-trifluorobenzoic acid (28314-80-9)

Guidance literature:

1,3,5-trifluorobenzene; With sec.-butyllithium;

carbon dioxide; Further stages.;

DOI:10.1021/ja0032733

upstream raw materials:

carbon dioxide

1,3,5-trifluorobenzene

2,4,6-trifluoro-N-(quinolin-8-yl)benzamide

N-(carboxy-4-fluorophenyl)-8-aminoquinoline

Downstream raw materials:

methyl 2,4,6-trifluoro-3-nitrobenzoate

2-(2,4,6-trifluorophenyl)benzoxazole

N-{(1S,2S)-1-(4-Bromo-benzyloxymethyl)-3-[(S)-1-((S)-1-carbamoyl-3-methyl-butylcarbamoyl)-ethylcarbamoyl]-2-hydroxy-propyl}-2,4,6-trifluoro-benzamide

N-{(1S,2S)-1-(4-Bromo-benzyloxymethyl)-2-hydroxy-3-[2-(3-methoxy-phenyl)-ethylcarbamoyl]-propyl}-2,4,6-trifluoro-benzamide

Refernces

• 1、 -. "Synthesis method of 3, 5-difluorophenol". Paragraph 0064-0076. . Retrieved 2021/04/07.
• 2、 -. "PROCESS FOR PREPARATION OF HALO SUBSTITUTED BENZOIC ACID COMPOUND AND INTERMEDIATES THEREOF". Page/Page column 13-14. . Retrieved 2018/09/28.