4-Bromobenzo[b]thiophene-2-carboxylic acid

Base Information

• Chemical Name: 4-Bromobenzo[b]thiophene-2-carboxylic acid
• CAS No.: 5194-37-6
• Molecular Formula: C9H5BrO2S
• Molecular Weight: 257.107
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50541559
• Wikidata: Q82417940
• Mol file: 5194-37-6.mol

Synonyms:5194-37-6;4-Bromobenzo[b]thiophene-2-carboxylic acid;4-bromo-1-benzothiophene-2-carboxylic acid;4-BROMO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID;MFCD03407342;Benzo[b]thiophene-2-carboxylic acid, 4-bromo-;SCHEMBL1091931;DTXSID50541559;LAYNZUFIYSYHIV-UHFFFAOYSA-N;AMY29118;BCP28443;AKOS005072800;GA-0924;PB18598;4-Bromobenzo[b]thiophene-2-carboxylicacid;SY027454;CS-0041386;EN300-309250;P10257;A871113;J-514806;Z1269230239;4-Bromobenzothiophene-2-carboxylic acid;4-Bromo-1-benzothiophene-2-carboxylic acid

Chemical Property of 4-Bromobenzo[b]thiophene-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 265°C
• Refractive Index: 1.739
• Boiling Point: 429.662 °C at 760 mmHg
• PKA: 3.27±0.30(Predicted)
• Flash Point: 213.652 °C
• PSA: 65.54000
• Density: 1.814g/cm³
• LogP: 3.36200
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 255.91936
• Heavy Atom Count: 13
• Complexity: 222

Purity/Quality:

97% ^*data from raw suppliers

4-Bromo-1-benzothiophene-2-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: C1=CC2=C(C=C(S2)C(=O)O)C(=C1)Br

Technology Process of 4-Bromobenzo[b]thiophene-2-carboxylic acid

There total 1 articles about 4-Bromobenzo[b]thiophene-2-carboxylic acid 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:

2,6-dibromobenzaldehyde (67713-23-9) + mercaptoacetic acid (68-11-1) → 4-bromo-benzo[b]thiophene-2-carboxylic acid (5194-37-6)

Guidance literature:

DOI:10.1021/acs.oprd.5b00027

Reference yield: 95.0%

4-bromo-benzo[b]thiophene-2-carboxylic acid (5194-37-6) → 4-bromobenzo[b]thiophene (5118-13-8)

Guidance literature:

With acetic acid; silver carbonate; In dimethyl sulfoxide; at 120 ℃; Further stages;

Reference yield: 88.0%

4-bromo-benzo[b]thiophene-2-carboxylic acid (5194-37-6) + 2-ethylphenyl boronic acid (90002-36-1) → 4-(2-ethylphenyl)benzo[b]thiophene-2-carboxylic acid (1182349-09-2)

Guidance literature:

4-bromo-benzo[b]thiophene-2-carboxylic acid; 2-ethylphenyl boronic acid; With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; In ethanol; water; toluene; Reflux;

With hydrogenchloride; water;

DOI:10.1021/jm900363q

upstream raw materials:

2,6-dibromobenzaldehyde

mercaptoacetic acid

Downstream raw materials:

4-bromobenzothiophene-2-carboxamide

4-bromo-2-chloroformylbenzothiophene

4-bromobenzo[b]thiophene

4-bromo-2-benzothenylurea