2-Chloro-1-nitro-3-(trifluoromethyl)benzene

Base Information

• Chemical Name: 2-Chloro-1-nitro-3-(trifluoromethyl)benzene
• CAS No.: 39974-35-1
• Molecular Formula: C7H3 Cl F3 N O2
• Molecular Weight: 225.555
• Hs Code.: 2904909090
• European Community (EC) Number: 254-724-9
• DSSTox Substance ID: DTXSID30193010
• Nikkaji Number: J141.345G
• Wikidata: Q72456212
• Mol file: 39974-35-1.mol

Synonyms:2-Chloro-1-nitro-3-(trifluoromethyl)benzene;39974-35-1;2-Chloro-3-nitrobenzotrifluoride;EINECS 254-724-9;Benzene, 2-chloro-1-nitro-3-(trifluoromethyl)-;MFCD14525509;o-chloronitrobenzotrifluoride;SCHEMBL9175349;DTXSID30193010;TWABRHQBRWLSSE-UHFFFAOYSA-N;BBL101300;STL555096;ZB1006;AKOS005258077;AM62314;CS-W013038;2-Chloro-3-nitrobenzotrifluoride, 97%;AS-65884;2-Chloro-3-trifluoromethyl-1-nitrobenzene;FT-0764714;A873517

Chemical Property of 2-Chloro-1-nitro-3-(trifluoromethyl)benzene

Chemical Property:

• Vapor Pressure: 0.0803mmHg at 25°C
• Boiling Point: 234.6°Cat760mmHg
• Flash Point: 95.7°C
• PSA: 45.82000
• Density: 1.537g/cm³
• LogP: 3.79020
• Storage Temp.: 2-8°C
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 224.9804405
• Heavy Atom Count: 14
• Complexity: 228

Purity/Quality:

≥99% ^*data from raw suppliers

2-Chloro-1-nitro-3-(trifluoromethyl)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)C(F)(F)F
• Uses: 2-Chloro-1-nitro-3-(trifluoromethyl)benzene is used in the synthesis of highly potent and orally effective Inhibitors of FABP4 for anti-inflammation.

Technology Process of 2-Chloro-1-nitro-3-(trifluoromethyl)benzene

There total 2 articles about 2-Chloro-1-nitro-3-(trifluoromethyl)benzene 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: 60.0%

1-chloro-2-(trifluoromethyl)benzene (88-16-4) → 2-chloro-1-nitro-3-(trifluoromethyl)benzene (39974-35-1) + 4-chloro-3-(trifluoromethyl)nitrobenzene (777-37-7)

Guidance literature:

With sulfuric acid; nitric acid; at 50 - 60 ℃; for 0.5h;

DOI:10.1070/MC2006v016n03ABEH002331

Reference yield:

sulfur tetrafluoride + 2-chloro-3-nitrobezoic acid (3970-35-2) → 2-chloro-1-nitro-3-(trifluoromethyl)benzene (39974-35-1)

Guidance literature:

With hydrogen fluoride; In ethyl acetate;

Reference yield: 92.0%

2-chloro-1-nitro-3-(trifluoromethyl)benzene (39974-35-1) + 1-thiopropane (107-03-9) → 1-nitro-2-propylthio-3-trifluoromethylbenzene

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 50 ℃; for 4h; Solvent; Concentration;

upstream raw materials:

1-chloro-2-(trifluoromethyl)benzene

2-chloro-3-nitrobezoic acid

Downstream raw materials:

2-Nitro-6-(trifluoromethyl)aniline

2-(2',2'-difluoroethoxy)-6-trifluoromethylbenzene-1-sulfonyl chloride

1-(2,2-difluoroethoxy)-2-(propylsulphanyl)-3-(trifluoromethyl)benzene

2-(trifluoromethyl )-N-methyl-6-nitroaniline