Methyl 2-(2-nitro-4-(trifluoromethyl)phenyl)acetate

Base Information

• Chemical Name: Methyl 2-(2-nitro-4-(trifluoromethyl)phenyl)acetate
• CAS No.: 13544-07-5
• Molecular Formula: C10H8 F3 N O4
• Molecular Weight: 263.173
• Hs Code.: 2916399090
• European Community (EC) Number: 236-914-3
• DSSTox Substance ID: DTXSID80159348
• Nikkaji Number: J241.181D
• Wikidata: Q83027655
• Mol file: 13544-07-5.mol

Synonyms:13544-07-5;Methyl 2-(2-nitro-4-(trifluoromethyl)phenyl)acetate;Methyl (2-nitro-4-trifluoromethylphenyl)acetate;methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]acetate;Methyl 2-nitro-4-(trifluoromethyl)phenylacetate;Methyl (2-nitro-4-trifluorobenzyl)acetate;C10H8F3NO4;EINECS 236-914-3;MFCD09800854;SCHEMBL998984;Methyl2-(2-nitro-4-(trifluoromethyl)phenyl)acetate;DTXSID80159348;C10-H8-F3-N-O4;AKOS015833305;AB52597;PS-6855;Methyl(2-nitro-4-trifluorobenzyl)acetate;SY096549;CS-0205426;FT-0764625;Methyl 2-nitro-4-trifluoromethylphenylacetate;F14158;methyl (2-nitro-4-trifluoromethyl phenyl)acetate;A806933;methyl [2-nitro-4-(trifluoromethyl)phenyl]acetate;(2-nitro-4-trifluoromethylphenyl)-acetic acid methyl ester;2-Nitro-4-(trifluoromethyl)benzeneacetic acid methyl ester;2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate;Methyl 2-Nitro-4-(trifluoromethyl)phenylacetate

Chemical Property of Methyl 2-(2-nitro-4-(trifluoromethyl)phenyl)acetate

Chemical Property:

• Vapor Pressure: 0.00444mmHg at 25°C
• Boiling Point: 277.7°Cat760mmHg
• Flash Point: 121.8°C
• PSA: 72.12000
• Density: 1.402g/cm³
• LogP: 2.85230
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 263.04054222
• Heavy Atom Count: 18
• Complexity: 326

Purity/Quality:

98%min ^*data from raw suppliers

Methyl(2-nitro-4-trifluoromethylphenyl)acetate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
• Uses: Methyl (2-nitro-4-trifluoromethylphenyl)acetate

Technology Process of Methyl 2-(2-nitro-4-(trifluoromethyl)phenyl)acetate

There total 7 articles about Methyl 2-(2-nitro-4-(trifluoromethyl)phenyl)acetate 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: 85.0%

methanol (67-56-1) + 2-(2-nitro-4-(trifluoromethyl)phenyl)acetic acid (1735-91-7) → methyl 2-(2-nitro-4-(trifluoromethyl)phenyl)acetate (13544-07-5)

Guidance literature:

With sulfuric acid; at 65 ℃; for 1.5h;

Reference yield: 65.0%

dimethyl 2-(2-nitro-4-trifluoromethylphenyl)malonate (290825-52-4) → methyl 2-(2-nitro-4-(trifluoromethyl)phenyl)acetate (13544-07-5)

Guidance literature:

With sodium chloride; In water; dimethyl sulfoxide; at 120 ℃; for 16 - 20h;

Reference yield:

2-chloro-3-nitro-5-trifluoromethylbenzene (121-17-5) → methyl 2-(2-nitro-4-(trifluoromethyl)phenyl)acetate (13544-07-5)

Guidance literature:

Multi-step reaction with 3 steps

1: K₂CO₃ / dimethylformamide

2: H₂SO₄ / aq. acetic acid

3: H₂SO₄

With sulfuric acid; potassium carbonate; In acetic acid; N,N-dimethyl-formamide;

upstream raw materials:

methanol

2-(2-nitro-4-(trifluoromethyl)phenyl)acetic acid

Ethyl 2-cyano-2-(2-nitro-4-(trifluoromethyl)phenyl)acetate

4-chlorobenzotrifluoride

Downstream raw materials:

3-[1-(2,4-Dichlorobenzyl)-6-trifluoromethyl-1H-indazol-3-yl]-acrylic acid ethyl ester

3-[1-(2,4-dichlorobenzyl)-5-trifluoromethyl-1H-indazol-3-yl]-propionic acid

3-[1-(2,4-dichlorobenzyl)-6-trifluoromethyl-1H-indazol-3-yl]-acrylic acid ethyl ester

H₂-gamendazole

Refernces

• 1、 -. "LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT". . . Retrieved 2011/02/24.
• 2、 -. "BISARYLUREA DERIVATIVES". Page/Page column 230. . Retrieved 2010/02/13.