Methyl 4-chloro-2-fluoro-5-nitrobenzoate

Base Information

• Chemical Name: Methyl 4-chloro-2-fluoro-5-nitrobenzoate
• CAS No.: 1070893-15-0
• Molecular Formula: C₈H₅ClFNO₄
• Molecular Weight: 233.583
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID50656051
• Wikidata: Q82570501
• Mol file: 1070893-15-0.mol

Synonyms:Methyl 4-chloro-2-fluoro-5-nitrobenzoate;1070893-15-0;4-Chloro-2-fluoro-5-nitro-benzoic acid methyl ester;SCHEMBL3336950;DTXSID50656051;Benzoic acid, 4-?chloro-?2-?fluoro-?5-?nitro-?, methyl ester;VSB89315;Methyl4-chloro-2-fluoro-5-nitrobenzoate;Methyl 4-chloro-2-fluoro-5-nitro-benzoate;CS-0209030;4-Chloro-2-fluoro-5-nitrobenzoic acid methyl ester

Chemical Property of Methyl 4-chloro-2-fluoro-5-nitrobenzoate

Chemical Property:

• Storage Temp.: 2-8°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 232.9891135
• Heavy Atom Count: 15
• Complexity: 270

Purity/Quality:

98%min ^*data from raw suppliers

Methyl4-Chloro-2-fluoro-5-nitrobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC(=C(C=C1F)Cl)[N+](=O)[O-]

Technology Process of Methyl 4-chloro-2-fluoro-5-nitrobenzoate

There total 2 articles about Methyl 4-chloro-2-fluoro-5-nitrobenzoate 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%

methanol (67-56-1) + 4-chloro-2-fluoro-5-nitro-benzoic acid (35112-05-1) → methyl 4-chloro-2-fluoro-5-nitrobenzoate (1070893-15-0)

Guidance literature:

With thionyl chloride; at 90 ℃; for 16h;

Reference yield:

ethanol (64-17-5) + 1-bromo-4-chloro-2-fluoro-5-nitrobenzene → methyl 4-chloro-2-fluoro-5-nitrobenzoate (1070893-15-0)

Guidance literature:

With sulfuric acid; for 5h; Reflux;

Reference yield:

methyl 4-chloro-2-fluoro-5-nitrobenzoate (1070893-15-0) → methyl 5-amino-4-chloro-2-fluorobenzoate (716362-14-0)

Guidance literature:

With sodium dithionite; water; In tetrahydrofuran; for 2h;

upstream raw materials:

methanol

4-chloro-2-fluoro-5-nitro-benzoic acid

ethanol

Downstream raw materials:

methyl 5-amino-4-chloro-2-fluorobenzoate

5-bromo-4-chloro-2-fluorobenzoic acid

5-bromo-4-chloro-2-fluoro-benzoic acid methyl ester

Refernces

• 1、 Rajapaksa, Naomi S.,Gobbi, Alberto,Drobnick, Joy,Do, Steven,Kolesnikov, Aleksandr,Liang, Jun,Chen, Yongsheng,Sujatha-Bhaskar, Swathi,Huang, Zhiyu,Brightbill, Hans,Francis, Ross,Yu, Christine,Choo, Edna F.,Dement, Kevin,Ran, Yingqing,An, Le,Emson, Claire,Maher, Jonathan,Wai, John,McKenzie, Brent S.,Lupardus, Patrick J.,Zarrin, Ali A.,Kiefer, James R.,Bryan, Marian C.. "Discovery of Potent Benzolactam IRAK4 Inhibitors with Robust in Vivo Activity". supporting information. p. 327 - 333. Retrieved 2019/12/02.
• 2、 -. "PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS". Page/Page column 407. . Retrieved 2017/07/14.