Methyl 5-nitrothiophene-3-carboxylate

Base Information

• Chemical Name: Methyl 5-nitrothiophene-3-carboxylate
• CAS No.: 88770-22-3
• Molecular Formula: C₆H₅NO₄S
• Molecular Weight: 187.176
• Hs Code.: 2934999090
• European Community (EC) Number: 878-492-9
• DSSTox Substance ID: DTXSID50372365
• Nikkaji Number: J270.016F
• Wikidata: Q82160037
• Mol file: 88770-22-3.mol

Synonyms:methyl 5-nitrothiophene-3-carboxylate;88770-22-3;3-Thiophenecarboxylic acid, 5-nitro-, methyl ester;Maybridge1_007755;5-nitro-thiophene-3-carboxylic acid methyl ester;SCHEMBL3884152;HMS563I11;NXVKWUOGNGQZTR-UHFFFAOYSA-;DTXSID50372365;NXVKWUOGNGQZTR-UHFFFAOYSA-N;2-Nitro-4-methoxycarbonylthiophene;methyl5-nitrothiophene-3-carboxylate;AKOS008132578;CS-0251392;FT-0728164;EN300-54591;5-Nitrothiophene-3-carboxylic acid Methyl ester;Z424800418;InChI=1/C6H5NO4S/c1-11-6(8)4-2-5(7(9)10)12-3-4/h2-3H,1H3

Chemical Property of Methyl 5-nitrothiophene-3-carboxylate

Chemical Property:

• Boiling Point: 298.6±20.0 °C(Predicted)
• PSA: 100.36000
• Density: 1.454±0.06 g/cm3(Predicted)
• LogP: 1.96610
• Storage Temp.: 2-8°C
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 186.99392881
• Heavy Atom Count: 12
• Complexity: 202

Purity/Quality:

99%, ^*data from raw suppliers

methyl5-nitrothiophene-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CSC(=C1)[N+](=O)[O-]

Technology Process of Methyl 5-nitrothiophene-3-carboxylate

There total 5 articles about Methyl 5-nitrothiophene-3-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: 99.0%

5-nitro-thiophene-3-carboxylic acid (40357-96-8) + methyl iodide (74-88-4) → methyl 5-nitro-3-thiophenecarboxylate (88770-22-3)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 16h;

Reference yield: 42.0%

methyl thiophene-3-carboxylate (22913-26-4) → methyl 5-nitro-3-thiophenecarboxylate (88770-22-3)

Guidance literature:

With nitric acid; acetic anhydride; In acetic acid; at 0 - 40 ℃; for 1h;

Reference yield:

3-Thiophene carboxylic acid (88-13-1) → methyl 5-nitro-3-thiophenecarboxylate (88770-22-3)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid

2: nitric acid; acetic acid anhydride / -10 °C

With sulfuric acid; nitric acid; acetic anhydride;

upstream raw materials:

methyl thiophene-3-carboxylate

methanol

5-nitro-thiophene-3-carboxylic acid

3-Thiophene carboxylic acid

Downstream raw materials:

methyl benzothiophene-3-carboxylate

C₂₁H₂₅N₇S

C₂₇H₃₉N₇OSSi

C₂₇H₃₇N₇O₂SSi

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