3-Bromo-1-benzothiophene 1,1-dioxide

Base Information

• Chemical Name: 3-Bromo-1-benzothiophene 1,1-dioxide
• CAS No.: 16957-97-4
• Molecular Formula: C8H5 Br O2 S
• Molecular Weight: 245.096
• European Community (EC) Number: 868-301-7
• NSC Number: 133589
• UNII: DWA5WVD945
• DSSTox Substance ID: DTXSID70168727
• Wikidata: Q83038352
• Mol file: 16957-97-4.mol

Synonyms:16957-97-4;3-bromo-1-benzothiophene 1,1-dioxide;3-Bromobenzothiophene 1,1-Dioxide;Benzo[b]thiophene, 3-bromo-, 1,1-dioxide;NSC 133589;3-Bromobenzothiophene1,1-Dioxide;MFCD00234388;3-bromobenzo[b]thiophene 1,1-dioxide;NSC-133589;3-Bromo-1lambda6-benzothiophene-1,1-dione;3-Bromobenzothiophene sulfone;1,1-dioxide-3-bromothionaphtene;DWA5WVD945;SCHEMBL17121934;DTXSID70168727;BWCBGYFBSVPRLL-UHFFFAOYSA-N;AC4677;NSC133589;STK273478;AKOS000281751;3-Bromo-benzo(b)thiophene-1,1-dioxide;Benzo[b]thiophene,3-bromo-,1,1-dioxide;CS-12636;PD148364;SY128899;CS-0215472;EN300-251616;3-BROMO-1H-1-BENZOTHIOPHENE-1,1-DIONE;A927001;AE-641/00796037;Z1269236402;InChI=1/C8H5BrO2S/c9-7-5-12(10,11)8-4-2-1-3-6(7)8/h1-5

Chemical Property of 3-Bromo-1-benzothiophene 1,1-dioxide

Chemical Property:

• Vapor Pressure: 2.29E-06mmHg at 25°C
• Boiling Point: 403.9°Cat760mmHg
• Flash Point: 198.1°C
• Density: 1.874g/cm³
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 243.91936
• Heavy Atom Count: 12
• Complexity: 312

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CS2(=O)=O)Br

Technology Process of 3-Bromo-1-benzothiophene 1,1-dioxide

There total 9 articles about 3-Bromo-1-benzothiophene 1,1-dioxide 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: 98.0%

3-Bromothianaphthene (7342-82-7) → 3-bromobenzothiophene S,S-dioxide (16957-97-4)

Guidance literature:

With dihydrogen peroxide; acetic anhydride; acetic acid; In water; for 1h; Reflux;

Reference yield:

3-Bromothianaphthene (7342-82-7) → 3-bromobenzothiophene S,S-dioxide (16957-97-4) + 3-bromobenzothiophene S-oxide (57147-26-9)

Guidance literature:

With dihydrogen peroxide; In chloroform; acetic acid; at 20 ℃; for 20h;

DOI:10.1016/j.orgel.2020.105793

Reference yield:

3-bromo-benzo[b]thiophen-5-ylamine (98434-36-7) → 3-bromobenzothiophene S,S-dioxide (16957-97-4)

Guidance literature:

With sulfuric acid; sodium nitrite; Erwaermen der Reaktionsloesung zunaechst mit Aethanol und Kupfer, dann mit wss. Wasserstoffperoxid, Acetanhydrid und Essigsaeure;

DOI:10.1021/ja01185a092

upstream raw materials:

3-Bromothianaphthene

3-bromo-benzo[b]thiophen-5-ylamine

5-nitrobenzo[b]thiophene

3-bromo-5-nitrobenzo[b]thiophene

Downstream raw materials:

3-piperidinobenzothiophene S,S-dioxide

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