4-(3-Thienyl)benzoic acid

Base Information

• Chemical Name: 4-(3-Thienyl)benzoic acid
• CAS No.: 29886-64-4
• Molecular Formula: C11H8O2S
• Molecular Weight: 204.249
• Hs Code.: 2934999090
• European Community (EC) Number: 845-130-6
• DSSTox Substance ID: DTXSID40353123
• Nikkaji Number: J1.224.845H
• Wikidata: Q82130568
• ChEMBL ID: CHEMBL3593494
• Mol file: 29886-64-4.mol

Synonyms:4-(3-thienyl)benzoic acid;29886-64-4;4-(Thiophen-3-yl)benzoic acid;4-thiophen-3-ylbenzoic acid;4-thien-3-ylbenzoic acid;4-Thiophen-3-yl-benzoic acid;4-(3-thienyl)-benzoic acid;Maybridge3_004545;SCHEMBL203627;4-(Thiophen-3-yl)benzoicacid;CHEMBL3593494;DTXSID40353123;4-(3-THIENYL)BENZOICACID;HMS1443O13;CCG-46468;MFCD03783559;AKOS000314417;4-(3-thienyl)benzoic acid, AldrichCPR;IDI1_015932;TS-02901;BB 0222536;CS-0072891;FT-0616594;VU0549346-1;D94915;EN300-236463;SR-01000003837;SR-01000003837-1;SR-01000003837-2;F9995-0348;EJD

Chemical Property of 4-(3-Thienyl)benzoic acid

Chemical Property:

• Vapor Pressure: 2.49E-05mmHg at 25°C
• Melting Point: 282oC
• Boiling Point: 344.6oC at 760 mmHg
• PKA: 4.22±0.10(Predicted)
• Flash Point: 162.2oC
• PSA: 65.54000
• Density: 1.303g/cm3
• LogP: 3.11330
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• 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: 209

Purity/Quality:

99% ^*data from raw suppliers

4-(3-thienyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CSC=C2)C(=O)O

Technology Process of 4-(3-Thienyl)benzoic acid

There total 6 articles about 4-(3-Thienyl)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: 94.0%

3-Bromothiophene (872-31-1) + 4-carboxyphenylboronic acid (14047-29-1) → 4-(thiophen-3-yl)benzoic acid (29886-64-4)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; In ethanol; water; at 90 ℃; Inert atmosphere;

DOI:10.1002/ardp.200700261

Reference yield: 59.3%

→ 4-(thiophen-3-yl)benzoic acid (29886-64-4)

Guidance literature:

Reference yield:

Thien-3-ylboronic acid (6165-69-1) + 4-iodobenzoic acid chloride (1711-02-0) → 4-(thiophen-3-yl)benzoic acid (29886-64-4)

Guidance literature:

4-iodobenzoic acid chloride; DR⁹_HMPA-CH₂OH; With dmap; TEA; In pyridine; at 20 ℃; for 36h;

Thien-3-ylboronic acid; With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; In water; N,N-dimethyl-formamide; at 110 ℃;

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 1h;

DOI:10.1016/S0040-4039(01)01367-3

upstream raw materials:

Thien-3-ylboronic acid

4-iodobenzoic acid chloride

N-[4-(3-anthracen-9-ylpropoxy)-2-(2,2-methoxyethyl)phenyl]-4-bromobenzamide

3-Bromothiophene

Downstream raw materials:

4-(thiophen-3-yl)benzoic acid chloride

4,4,5,5-tetramethyl-2-(4-(thiophen-3-yl)phenyl)-1,3,2-dioxaborolane

Refernces

• 1、 -. "PYRROLIDINE OR THIAZOLIDINE CARBOXYLIC ACID DERIVATIVES, PHARMACEUTICAL COMPOSITION AND METHODS FOR USE IN TREATING METABOLIC DISORDERSAS AS AGONISTS OF G- PROTEIN COUPLED RECEPTOR 43 (GPR43)". Page/Page column 204. . Retrieved 2011/07/07.
• 2、 -. "New carboxamide compounds having melanin concentrating hormone antagonistic activity, pharmaceutical preparations comprising these compounds and process for their manufacture". Page/Page column 81. . Retrieved 2010/02/09.