Methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate

Base Information

• Chemical Name: Methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
• CAS No.: 91041-20-2
• Molecular Formula: C13H8 F3 N O5 S
• Molecular Weight: 347.271
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10379552
• Wikidata: Q82169410
• Mol file: 91041-20-2.mol

Synonyms:91041-20-2;methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate;methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]-2-thiophenecarboxylate;Methyl 3-(2-nitro-4-(trifluoromethyl)phenoxy)thiophene-2-carboxylate;HMS552E10;Copperphenylacetylide;Maybridge1_003794;DTXSID10379552;MFCD00112557;AKOS005074707;10H-344S;CS-0459496;FT-0628524;methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate, AldrichCPR

Chemical Property of Methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate

Chemical Property:

• Vapor Pressure: 4.84E-06mmHg at 25°C
• Melting Point: 110-112
• Refractive Index: 1.552
• Boiling Point: 382.1°Cat760mmHg
• Flash Point: 184.9°C
• PSA: 109.59000
• Density: 1.492g/cm³
• LogP: 4.77720
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 347.00752802
• Heavy Atom Count: 23
• Complexity: 456

Purity/Quality:

98%min ^*data from raw suppliers

Methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,T
• Statements: 25-41-43
• Safety Statements: 26-36/37-39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C=CS1)OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]

Technology Process of Methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate

There total 1 articles about Methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate 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: 84.0%

methyl 3-hydroxy-2-thiophenecarboxylate (5118-06-9) + 2-chloro-3-nitro-5-trifluoromethylbenzene (121-17-5) → 3-(2-Nitro-4-trifluoromethyl-phenoxy)-thiophene-2-carboxylic acid methyl ester (91041-20-2)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 100 ℃; for 3h;

DOI:10.1002/jhet.5570220542

Reference yield: 97.0%

3-(2-Nitro-4-trifluoromethyl-phenoxy)-thiophene-2-carboxylic acid methyl ester (91041-20-2) → 3-(2-Amino-4-trifluoromethyl-phenoxy)-thiophene-2-carboxylic acid methyl ester (91041-23-5)

Guidance literature:

With hydrogen; In tetrahydrofuran; water; at 120 ℃; for 17h; under 37503.8 Torr; chemoselective reaction;

DOI:10.1126/science.1242005

upstream raw materials:

methyl 3-hydroxy-2-thiophenecarboxylate

2-chloro-3-nitro-5-trifluoromethylbenzene

Downstream raw materials:

3-(2-Amino-4-trifluoromethyl-phenoxy)-thiophene-2-carboxylic acid methyl ester

Refernces