2,4,5-Trifluoro-3-methyl-6-nitrobenzoic acid

Base Information

• Chemical Name: 2,4,5-Trifluoro-3-methyl-6-nitrobenzoic acid
• CAS No.: 167887-95-8
• Molecular Formula: C8H4F3NO4
• Molecular Weight: 235.119
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID60431593
• Nikkaji Number: J1.977.560G
• Mol file: 167887-95-8.mol

Synonyms:2,4,5-Trifluoro-3-methyl-6-nitrobenzoic acid;167887-95-8;3-METHYL-6-NITRO-2,4,5-TRIFLUOROBENZOIC ACID;SCHEMBL4678354;DTXSID60431593;LXDITRBZRZATMT-UHFFFAOYSA-N;Trifluoro methyl nitrobenzoic acid;MFCD04972509;AKOS015890104;AC-4012;CS-0447894;FT-0643605;A20084

Chemical Property of 2,4,5-Trifluoro-3-methyl-6-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.537
• Boiling Point: 365.797 °C at 760 mmHg
• Flash Point: 175.028 °C
• PSA: 83.12000
• Density: 1.648 g/cm³
• LogP: 2.54190
• Storage Temp.: 2-8°C
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 235.00924210
• Heavy Atom Count: 16
• Complexity: 308

Purity/Quality:

98%min ^*data from raw suppliers

2,4,5-Trifluoro-3-methyl-6-nitrobenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C(=C1F)F)[N+](=O)[O-])C(=O)O)F

Technology Process of 2,4,5-Trifluoro-3-methyl-6-nitrobenzoic acid

There total 1 articles about 2,4,5-Trifluoro-3-methyl-6-nitrobenzoic 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: 41.0%

3-methyl-2,4,5-trifluorobenzoic acid (112822-85-2) → 2,4,5-Trifluoro-3-methyl-6-nitrobenzoic acid (167887-95-8)

Guidance literature:

With sulfuric acid; nitric acid; for 2h; Ambient temperature;

DOI:10.1248/cpb.44.1074

Reference yield: 54.4%

ethyl 3-(dimethylamino)acrylate (924-99-2,1117-37-9,114894-59-6) + 2,4,5-Trifluoro-3-methyl-6-nitrobenzoic acid (167887-95-8) → ethyl 2-(2,4,5-trifluoro-3-methyl-6-nitrobenzoyl)-3-dimethylaminoacrylate

Guidance literature:

2,4,5-Trifluoro-3-methyl-6-nitrobenzoic acid; With thionyl chloride; N,N-dimethyl-formamide; In toluene; at 80 ℃; for 4h;

ethyl 3-(dimethylamino)acrylate; With triethylamine; In tetrahydrofuran; at 20 ℃; for 10h; Heating / reflux;

Reference yield:

2,4,5-Trifluoro-3-methyl-6-nitrobenzoic acid (167887-95-8) → 2,4,5-trifluoro-3-methyl-6-nitrobenzoyl chloride (167888-41-7)

Guidance literature:

With oxalyl dichloride; In dichloromethane; N,N-dimethyl-formamide; for 2h; Ambient temperature;

DOI:10.1248/cpb.44.1074

upstream raw materials:

3-methyl-2,4,5-trifluorobenzoic acid

Downstream raw materials:

2,4,5-trifluoro-3-methyl-6-nitrobenzoyl chloride

ethyl (2,4,5-trifluoro-3-methyl-6-nitrobenzoyl)acetate

(Z)-3-Ethoxy-2-(2,4,5-trifluoro-3-methyl-6-nitro-benzoyl)-acrylic acid ethyl ester

Ethyl 1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-methyl-5-nitro-4-oxoquinoline-3-carboxylate

Refernces

• 1、 -. "Quinoline carboxylic acid". . . Retrieved 2008/06/13.
• 2、 Yoshida,Yamamoto,Orita,Kakiuchi,Takahashi,Itakura,Kado,Mitani,Yasuda,Kato,Itoh. "Studies on quinolone antibacterials. IV. Structure-activity relationships of antibacterial activity and side effects for 5- or 8-substituted and 5,8- disubstituted-7-(3-amino-1-pyrrolidinyl)-1-cyclopropyl-1,4-dihydro-4- oxoquinoline-3-carboxylic acids". . p. 1074 - 1085. Retrieved 2007/10/03.