5-Nitrobenzo[B]thiophene-2-carbaldehyde

Base Information

• Chemical Name: 5-Nitrobenzo[B]thiophene-2-carbaldehyde
• CAS No.: 4688-16-8
• Molecular Formula: C₉H₅NO₃S
• Molecular Weight: 207.21
• DSSTox Substance ID: DTXSID90517697
• Wikidata: Q82379858

Synonyms:5-NITROBENZO[B]THIOPHENE-2-CARBALDEHYDE;4688-16-8;5-Nitro-1-benzothiophene-2-carbaldehyde;5-NITROBENZOTHIOPHENE-2-CARBALDEHYDE;MFCD18711524;SCHEMBL23612310;DTXSID90517697;AKOS027254558;SY291095;EN300-86395;Z1258974907

Chemical Property of 5-Nitrobenzo[B]thiophene-2-carbaldehyde

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 206.99901420
• Heavy Atom Count: 14
• Complexity: 253

Purity/Quality:

5-Nitrobenzo[b]thiophene-2-carbaldehyde 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C=C(S2)C=O

Technology Process of 5-Nitrobenzo[B]thiophene-2-carbaldehyde

There total 9 articles about 5-Nitrobenzo[B]thiophene-2-carbaldehyde 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: 96.0%

(5-nitrobenzo[b]thiophen-2-yl)methanol (4688-15-7) → 5-Nitrobenzothiophene-2-carboxaldehyde (4688-16-8)

Guidance literature:

With t-butyl chromate; In tert-butyl alcohol;

DOI:10.1002/jhet.5570200128

Reference yield:

1,4-dithiane-2,5-diol (40018-26-6) + 2-chloro-5-nitrobenzaldehyde (6361-21-3) → 5-Nitrobenzothiophene-2-carboxaldehyde (4688-16-8)

Guidance literature:

With triethylamine; In N,N-dimethyl-formamide; at 10 - 35 ℃; for 8.5h;

DOI:10.3184/030823409X460669

Reference yield:

5-Nitrobenzothiophene-2-carboxoyl Chloride (86010-32-4) → 5-Nitrobenzothiophene-2-carboxaldehyde (4688-16-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 5.94 g / NaBH₄ / dioxane / 0.08 h / Heating

2: 96 percent / t-butyl chromate / 2-methyl-propan-2-ol

With sodium tetrahydroborate; t-butyl chromate; In 1,4-dioxane; tert-butyl alcohol;

upstream raw materials:

(5-nitrobenzo[b]thiophen-2-yl)methanol

5-Nitrobenzothiophene-2-carboxoyl Chloride

2-chloro-5-nitrobenzaldehyde

5-nitrobenzo[b]thiophene-2-carboxylic acid

Downstream raw materials:

3-cyano-4-(5-nitrobenzothienyl)-6-(p-chlorophenyl)pyridin-2-one

2-amino-3-cyano-4-(5-nitrobenzothienyl)-6-(p-chlorophenyl)pyridine

(Z)-3-(5-Nitro-benzo[b]thiophen-2-yl)-1-phenyl-propenone

3-cyano-4-(5-nitrobenzothienyl)-6-phenylpyridin-2-one

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