5-Fluoro-2-methyl-1,3-dinitrobenzene

Base Information

• Chemical Name: 5-Fluoro-2-methyl-1,3-dinitrobenzene
• CAS No.: 102735-88-6
• Molecular Formula: C7H5FN2O4
• Molecular Weight: 200.126
• DSSTox Substance ID: DTXSID00594111
• Wikidata: Q72474583
• Mol file: 102735-88-6.mol

Synonyms:5-Fluoro-2-methyl-1,3-dinitrobenzene;102735-88-6;4-Fluoro-2,6-dinitrotoluene;Benzene, 5-fluoro-2-methyl-1,3-dinitro-;2,6-dinitro-4-fluoro-tolurene;2,6-dinitro-4-fluorotoluene;SCHEMBL4748223;AMY7259;DTXSID00594111;GLIDVOGSKCTART-UHFFFAOYSA-N;MFCD11007947;AKOS016011195;5-fluoro-2-methyl-1,3-dinitro-benzene;CS-0139919;S10277

Chemical Property of 5-Fluoro-2-methyl-1,3-dinitrobenzene

Chemical Property:

• Boiling Point: 282.6±35.0 °C(Predicted)
• PSA: 91.64000
• Density: 1.497±0.06 g/cm3(Predicted)
• LogP: 2.99690
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 200.02333481
• Heavy Atom Count: 14
• Complexity: 225

Purity/Quality:

98% purity ^*data from raw suppliers

5-Fluoro-2-methyl-1,3-dinitrobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1[N+](=O)[O-])F)[N+](=O)[O-]
• Uses: 5-Fluoro-2-methyl-1,3-dinitrobenzene is used in preparation of Quinazolinone derivatives useful as TNF-α inhibitors for the treatment of cancer and inflammation.

Technology Process of 5-Fluoro-2-methyl-1,3-dinitrobenzene

There total 4 articles about 5-Fluoro-2-methyl-1,3-dinitrobenzene 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: 45.0%

2-nitro-4-fluorotoluene (446-10-6) → 5-fluoro-2-methyl-1,3-dinitrobenzene (102735-88-6)

Guidance literature:

With sulfuric acid; nitric acid; at 80 - 90 ℃; for 6h;

DOI:10.1021/ja00274a043

Reference yield: 5.5%

p-fluorotoluene (352-32-9) → 5-fluoro-2-methyl-1,3-dinitrobenzene (102735-88-6)

Guidance literature:

With potassium nitrate; at 20 ℃; for 12h;

Reference yield:

2-nitro-4-fluorotoluene (446-10-6) → 5-fluoro-2-methyl-3-nitroaniline (168770-44-3) + 5-fluoro-2-methyl-1,3-dinitrobenzene (102735-88-6)

Guidance literature:

With sulfuric acid; nitric acid; In hexane; ethyl acetate;

upstream raw materials:

2-nitro-4-fluorotoluene

p-fluorotoluene

Downstream raw materials:

5-fluoro-2-methyl-3-nitroaniline

2,6-dinitro-4-methoxytoluene

C₈H₈FNO₃

ethyl 6-fluoro-4[(phenoxycarbonyl)amino]-1H-indazole-1-carboxylate

Refernces

• 1、 -. "Indazole compounds and application thereof to preparation of IDO inhibitors". Paragraph 0081; 0082; 0083; 0084. . Retrieved 2018/11/04.
• 2、 -. "MINERALOCORTICOID RECEPTOR ANTAGONISTS". Page/Page column 79. . Retrieved 2014/02/15.