3-Bromo-5-nitro-1-benzothiophene

Base Information

• Chemical Name: 3-Bromo-5-nitro-1-benzothiophene
• CAS No.: 19492-95-6
• Molecular Formula: C₈H₄BrNO₂S
• Molecular Weight: 258.095
• Hs Code.: 2934999090
• European Community (EC) Number: 864-082-7
• DSSTox Substance ID: DTXSID10586284
• Nikkaji Number: J150.988H
• Wikidata: Q82478382
• Mol file: 19492-95-6.mol

Synonyms:19492-95-6;3-Bromo-5-nitrobenzo[b]thiophene;3-BROMO-5-NITRO-BENZO[B]THIOPHENE;3-Bromo-5-nitro-1-benzothiophene;MFCD08695302;3-Bromo-5-nitrothionaphthene;Benzo[b]thiophene,3-bromo-5-nitro-;SCHEMBL6789873;DTXSID10586284;GGRNMFMKEKDBNE-UHFFFAOYSA-N;AKOS000281765;BS-51661;SY263321;DB-366260;CS-0188214;EN300-1706131

Chemical Property of 3-Bromo-5-nitro-1-benzothiophene

Chemical Property:

• Boiling Point: 380.8±22.0 °C(Predicted)
• PSA: 74.06000
• Density: 1.829±0.06 g/cm3(Predicted)
• LogP: 4.09520
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 256.91461
• Heavy Atom Count: 13
• Complexity: 221

Purity/Quality:

99%, ^*data from raw suppliers

3-BROMO-5-NITRO-BENZO[B]THIOPHENE 95.00% ^*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(=CS2)Br

Technology Process of 3-Bromo-5-nitro-1-benzothiophene

There total 5 articles about 3-Bromo-5-nitro-1-benzothiophene 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: 93.0%

5-nitrobenzo[b]thiophene (4965-26-8) → 3-bromo-5-nitrobenzo[b]thiophene (19492-95-6)

Guidance literature:

With bromine; at 60 ℃; for 30h;

DOI:10.1021/acsmedchemlett.6b00167

Reference yield:

5-nitrobenzo[b]thiophene-2-carboxylic acid (6345-55-7) → 3-bromo-5-nitrobenzo[b]thiophene (19492-95-6)

Guidance literature:

Multi-step reaction with 2 steps

1: copper; quinoline

2: chloroform; bromine

With quinoline; chloroform; bromine; copper;

DOI:10.1021/ja01185a092

Reference yield:

2-chloro-5-nitrobenzaldehyde (6361-21-3) → 3-bromo-5-nitrobenzo[b]thiophene (19492-95-6)

Guidance literature:

Multi-step reaction with 4 steps

1: potassium carbonate / N,N-dimethyl-formamide / 20 °C

2: water; sodium hydroxide / methanol / 4 h / 70 °C

3: quinoline; copper / 4 h / 170 °C / Inert atmosphere

4: N-Bromosuccinimide / N,N-dimethyl-formamide / 3 h / 60 °C / Inert atmosphere

With quinoline; N-Bromosuccinimide; water; copper; potassium carbonate; sodium hydroxide; In methanol; N,N-dimethyl-formamide;

DOI:10.1016/j.ejmech.2021.113327

upstream raw materials:

5-nitrobenzo[b]thiophene

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

2-chloro-5-nitrobenzaldehyde

methyl 5-nitrobenzo[b]thiophene-2-carboxylate

Downstream raw materials:

3-bromo-2-chlorobenzo[b]thiophen-5-amine

3-bromobenzothiophene S,S-dioxide

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

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