4-Dibenzothiophenecarboxylic acid

Base Information

• Chemical Name: 4-Dibenzothiophenecarboxylic acid
• CAS No.: 2786-08-5
• Molecular Formula: C₁₃H₈O₂S
• Molecular Weight: 228.271
• Hs Code.: 2934999090
• European Community (EC) Number: 620-950-5
• DSSTox Substance ID: DTXSID30182166
• Wikidata: Q83052820
• Mol file: 2786-08-5.mol

Synonyms:BL 5593;BL-5593;dibenzothiophene-4-carboxylic acid

Chemical Property of 4-Dibenzothiophenecarboxylic acid

Chemical Property:

• Vapor Pressure: 1.47E-09mmHg at 25°C
• Boiling Point: 468°Cat760mmHg
• Flash Point: 236.8°C
• PSA: 65.54000
• Density: 1.429g/cm³
• LogP: 3.75270
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 228.02450067
• Heavy Atom Count: 16
• Complexity: 292

Purity/Quality:

99%, ^*data from raw suppliers

Dibenzo[b,d]thiophene-4-carboxylicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C3=C(S2)C(=CC=C3)C(=O)O

Technology Process of 4-Dibenzothiophenecarboxylic acid

There total 7 articles about 4-Dibenzothiophenecarboxylic 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: 75.0%

dibenzothiophene (132-65-0) + carbon dioxide (124-38-9,18923-20-1) → dibenzothiophene-1-carboxylic acid (2786-08-5)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; diethyl ether; hexane;

Reference yield: 66.0%

tert-butylisonitrile (119072-55-8,7188-38-7) + 4-dibenzothiophene boronic acid (108847-20-7) → dibenzothiophene-1-carboxylic acid (2786-08-5)

Guidance literature:

tert-butylisonitrile; 4-dibenzothiophene boronic acid; With copper diacetate; palladium diacetate; In N,N-dimethyl-formamide; at 100 ℃; for 24h; Molecular sieve; Sealed tube;

With water; In N,N-dimethyl-formamide; Molecular sieve; Sealed tube;

DOI:10.1039/c7ob01428g

Reference yield:

dibenzothiophene (132-65-0) → dibenzothiophene-1-carboxylic acid (2786-08-5)

Guidance literature:

With diethyl ether; phenyllithium; anschliessend behandeln mit festem Kohlendioxid;

DOI:10.1021/jo01104a019

upstream raw materials:

n-butyllithium

dibenzothiophene

diethyl ether

dibutyl ether

Downstream raw materials:

4,4-Diphenyl-1,4-dihydro-3-oxa-11-thia-1-aza-benzo[a]fluoren-2-one

Dibenzothiophene-4-carboxylic acid ((R)-2-hydroxy-1-phenyl-ethyl)-amide

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