3-(Thiophen-3-yl)benzoic acid

Base Information

• Chemical Name: 3-(Thiophen-3-yl)benzoic acid
• CAS No.: 20608-89-3
• Molecular Formula: C11H8 O2 S
• Molecular Weight: 204.249
• Hs Code.: 2934999090
• European Community (EC) Number: 870-070-2
• DSSTox Substance ID: DTXSID40398751
• Nikkaji Number: J2.207.311G
• Mol file: 20608-89-3.mol

Synonyms:3-(Thiophen-3-yl)benzoic acid;20608-89-3;3-thien-3-ylbenzoic acid;3-thiophen-3-ylbenzoic Acid;3-(thien-3-yl)benzoic acid;3-(3-thienyl)benzoic acid;3-Thiophen-3-yl-benzoic acid;3-(3-thienyl)-benzoic acid;3-(Thiophen-3-yl)benzoicacid;SCHEMBL941444;DTXSID40398751;CHEBI:195141;MFCD04039153;3-thien-3-ylbenzoic acid, AldrichCPR;AKOS004114078;PS-5921;NCGC00374194-01;BB 0222537;CS-0206757;FT-0752775;EN300-745645;F21097;Z1258717002

Chemical Property of 3-(Thiophen-3-yl)benzoic acid

Chemical Property:

• Vapor Pressure: 6.06E-06mmHg at 25°C
• Melting Point: 177 °C
• Refractive Index: 1.635
• Boiling Point: 364.2°Cat760mmHg
• Flash Point: 174.1°C
• PSA: 65.54000
• Density: 1.303g/cm³
• LogP: 3.11330
• Storage Temp.: 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 204.02450067
• Heavy Atom Count: 14
• Complexity: 217

Purity/Quality:

98%min ^*data from raw suppliers

3-(Thien-3-yl)benzoic acid 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(=O)O)C2=CSC=C2

Technology Process of 3-(Thiophen-3-yl)benzoic acid

There total 3 articles about 3-(Thiophen-3-yl)benzoic 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: 97.0%

Thien-3-ylboronic acid (6165-69-1) + 3-Iodobenzoic acid (618-51-9) → 3-(thiophen-3-yl)benzoic acid (20608-89-3)

Guidance literature:

Thien-3-ylboronic acid; 3-Iodobenzoic acid; palladium diacetate; In water; at 20 ℃; for 0.0833333h;

With potassium hydroxide; In water; at 20 - 75 ℃; for 2h;

DOI:10.1016/j.tetlet.2006.04.039

Reference yield: 86.0%

Thien-3-ylboronic acid (6165-69-1) + m-bromobenzoic acid (585-76-2) → 3-(thiophen-3-yl)benzoic acid (20608-89-3)

Guidance literature:

With ethylenediaminetetraacetic acid; potassium carbonate; palladium dichloride; at 100 ℃; for 1h;

DOI:10.1016/j.tetlet.2005.06.085

Reference yield:

→ 3-(thiophen-3-yl)benzoic acid (20608-89-3)

Guidance literature:

entspr. Thienylbrombenzol XXI, 1) Kupfercyanid, 2) Hydrolyse in KOH;

upstream raw materials:

Thien-3-ylboronic acid

m-bromobenzoic acid

3-Iodobenzoic acid

Refernces

• 1、 Korolev, Dmitrii N.,Bumagin, Nikolay A.. "An improved protocol for ligandless Suzuki-Miyaura coupling in water". . p. 4225 - 4229. Retrieved 2007/10/03.