2-Methyl-3,4,6-trifluorobenzoic acid

Base Information

• Chemical Name: 2-Methyl-3,4,6-trifluorobenzoic acid
• CAS No.: 119916-22-2
• Molecular Formula: C8H5 F3 O2
• Molecular Weight: 190.122
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID10435985
• Wikidata: Q82251141
• Mol file: 119916-22-2.mol

Synonyms:119916-22-2;2-METHYL-3,4,6-TRIFLUOROBENZOIC ACID;3,4,6-trifluoro-2-methylbenzoic acid;2-Methyl-3,4,6-trifluoro Benzoic acid;MFCD06410917;SCHEMBL3939411;DTXSID10435985;ZWSKKNZVRSHNGN-UHFFFAOYSA-N;AMY20235;AKOS006292580;2,4,5-trifluoro-6-methylbenzoic acid;2,4,5-trifluoro- 6-methylbenzoic acid;AC-13847;SY009675;CS-0316619;FT-0642927;A804397;J-004218;2,4,5-trifluoro-3-methyl-benzoyl chloride;3,4,6-Trifluoro-2-methylbenzoic Acid

Chemical Property of 2-Methyl-3,4,6-trifluorobenzoic acid

Chemical Property:

• Vapor Pressure: 0.008mmHg at 25°C
• Melting Point: 108-110℃
• Refractive Index: 1.492
• Boiling Point: 256.2°Cat760mmHg
• PKA: 2.59±0.37(Predicted)
• Flash Point: 108.7°C
• PSA: 37.30000
• Density: 1.452g/cm³
• LogP: 2.11050
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform; Ethyl Acetate; Methanol
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 190.02416388
• Heavy Atom Count: 13
• Complexity: 210

Purity/Quality:

98%min ^*data from raw suppliers

2-Methyl-3,4,6-trifluorobenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=CC(=C1F)F)F)C(=O)O
• Uses: 2-Methyl-3,4,6-trifluorobenzoic Acid is an intermediate in the synthesis of dl-Grepafloxacin (G783000), which is an antibacterial compound used to treat various respirator infections.

Technology Process of 2-Methyl-3,4,6-trifluorobenzoic acid

There total 13 articles about 2-Methyl-3,4,6-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: 92.0%

methyl magnesium bromide-diethyl ether + 2,3,4,6-tetrafluorobenzoic acid (32890-92-9) → 3,4,6-trifluoro-2-methylbenzoic acid (119916-22-2)

Guidance literature:

In diethyl ether; water;

Reference yield: 80.0%

pentaethylene hexamine + 2,3,4,5-tetrafluoro-6-methylbenzoic acid (57612-65-4) → 3,4,6-trifluoro-2-methylbenzoic acid (119916-22-2)

Guidance literature:

With potassium hydroxide; palladium dihydroxide; In ethanol; water;

Reference yield: 57.5%

2,4,5-trifluoro-6-methylisophthalic acid (142603-49-4) → 3,4,6-trifluoro-2-methylbenzoic acid (119916-22-2)

Guidance literature:

With Hostarex A 327; at 150 ℃; for 2h;

upstream raw materials:

1-bromo-2,4,5-trifluorobenzene

2,4,5-trifluorobenzoic acid

2,4,5-trifluorobenzoyl chloride

1-bromo-2,4,5-trifluoro-6-methyl-3-(trimethylsilyl)benzene

Downstream raw materials:

6,7-difluoro-1-(2,4-difluorophenyl)-1,4-dihydro-5-methyl-4-oxo-3-quinolinecarboxylic acid

1-Cyclopropyl-6,7-difluoro-1,4-dihydro-5-methyl-4-oxo-3-quinolinecarboxylic acid

ethyl α-(ethoxymethylene)-3,4,6-trifluoro-2-methyl-β-oxobenzenepropanoate

ethyl (2,4,5-trifluoro-6-methylbenzoyl)acetate

Refernces

• 1、 -. "Preparation of trifluorobenzoic acids". Page column 13-16. . Retrieved 2008/06/13.
• 2、 Hagen,Domagala. "Synthesis of 5-methyl-4-oxo-quinolinecarboxylic acids". . p. 1609 - 1616. Retrieved 2007/10/02.