Methyl 3-nitro-5-(trifluoromethyl)benzoate

Base Information

• Chemical Name: Methyl 3-nitro-5-(trifluoromethyl)benzoate
• CAS No.: 22227-63-0
• Molecular Formula: C9H6F3NO4
• Molecular Weight: 249.146
• Hs Code.: 2916399090
• ChEMBL ID: CHEMBL3627912
• DSSTox Substance ID: DTXSID90596700
• Wikidata: Q82492019
• Mol file: 22227-63-0.mol

Synonyms:METHYL 3-NITRO-5-(TRIFLUOROMETHYL)BENZOATE;22227-63-0;MFCD06637356;Methyl3-nitro-5-(trifluoromethyl)benzoate;5-trifluoromethyl-3-nitrobenzoate methyl ester;SCHEMBL630405;CHEMBL3627912;DTXSID90596700;XAA22763;AKOS016008007;DS-4305;SY024510;DB-370839;CS-0041454;methyl 3-nitro-5-(trifluoromethyl)-benzoate;A816029;3-nitro-5-trifluoromethyl-benzoic acid methyl ester

Chemical Property of Methyl 3-nitro-5-(trifluoromethyl)benzoate

Chemical Property:

• Vapor Pressure: 0.0032mmHg at 25°C
• Boiling Point: 283.2oC at 760 mmHg
• Flash Point: 125.1oC
• PSA: 72.12000
• Density: 1.442g/cm3
• LogP: 2.92340
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 249.02489216
• Heavy Atom Count: 17
• Complexity: 312

Purity/Quality:

99% ^*data from raw suppliers

Methyl3-Nitro-5-(trifluoromethyl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 3-nitro-5-(trifluoromethyl)benzoate

There total 5 articles about Methyl 3-nitro-5-(trifluoromethyl)benzoate 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: 95.0%

methanol (67-56-1) + 3-nitro-5-trifluoromethyl-benzoic acid (328-80-3) → methyl 3-nitro-5-(trifluoromethyl)-benzoate (22227-63-0)

Guidance literature:

sulfuric acid; Reflux;

Reference yield: 92.0%

3-nitro-5-trifluoromethyl-benzoic acid (328-80-3) + methyl iodide (74-88-4) → methyl 3-nitro-5-(trifluoromethyl)-benzoate (22227-63-0)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 15h;

Reference yield: 91.0%

3-nitro-5-trifluoromethyl-benzoic acid (328-80-3) → methyl 3-nitro-5-(trifluoromethyl)-benzoate (22227-63-0)

Guidance literature:

With sulfuric acid; In methanol; water;

upstream raw materials:

methanol

3-nitro-5-trifluoromethyl-benzoic acid

methyl iodide

3-(trifluoromethyl)benzoic acid

Downstream raw materials:

3-amino-5-trifluoromethylbenzoic acid methyl ester

[3-amino-5-(trifluoromethyl)phenyl]methanol

Refernces

• 1、 -. "UREA DERIVATIVE AND USE THEREFOR". Paragraph 0326; 0327. . Retrieved 2018/07/29.
• 2、 Karabanovich, Galina,Něme?ek, Jan,Valá?ková, Lenka,Carazo, Alejandro,Kone?ná, Klára,Stola?íková, Ji?ina,Hrabálek, Alexandr,Pavli?, Oto,Pávek, Petr,Vávrová, Kate?ina,Roh, Jaroslav,Klime?ová, Věra. "S-substituted 3,5-dinitrophenyl 1,3,4-oxadiazole-2-thiols and tetrazole-5-thiols as highly efficient antitubercular agents". . p. 369 - 383. Retrieved 2016/12/22.