2-[(4-Methylphenyl)sulfanyl]pyridine-3-carboxylate

Base Information

• Chemical Name: 2-[(4-Methylphenyl)sulfanyl]pyridine-3-carboxylate
• CAS No.: 955-53-3
• Molecular Formula: C13H11 N O2 S
• Molecular Weight: 245.3
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID10914967
• Wikidata: Q82885835
• Mol file: 955-53-3.mol

Synonyms:DTXSID10914967;2-[(4-Methylphenyl)sulfanyl]pyridine-3-carboxylate

Chemical Property of 2-[(4-Methylphenyl)sulfanyl]pyridine-3-carboxylate

Chemical Property:

• Vapor Pressure: 6.67E-08mmHg at 25°C
• Melting Point: 218 °C
• Boiling Point: 422.8°Cat760mmHg
• Flash Point: 209.5°C
• PSA: 75.49000
• Density: 1.33g/cm³
• LogP: 3.23940
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 244.04322474
• Heavy Atom Count: 17
• Complexity: 259

Purity/Quality:

98%min ^*data from raw suppliers

2-[(4-Methylphenyl)thio]nicotinic acid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)[O-]

Technology Process of 2-[(4-Methylphenyl)sulfanyl]pyridine-3-carboxylate

There total 2 articles about 2-[(4-Methylphenyl)sulfanyl]pyridine-3-carboxylate 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: 87.0%

2-chloronicotinic acid (2942-59-8) + para-thiocresol (106-45-6) → 2-(4'-methylthiophenoxy)nicotinic acid (955-53-3)

Guidance literature:

With potassium carbonate; copper(I) bromide; In N,N-dimethyl-formamide; at 150 ℃; for 18h;

DOI:10.1039/b601357k

Reference yield:

→ 2-(4'-methylthiophenoxy)nicotinic acid (955-53-3)

Guidance literature:

nicht ersichtlich;

Reference yield:

2-(4'-methylthiophenoxy)nicotinic acid (955-53-3) → C13H10ClNOS (175135-78-1)

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; In dichloromethane; at 60 ℃; for 1h;

DOI:10.1021/acs.jafc.0c00947

upstream raw materials:

2-chloronicotinic acid

para-thiocresol

Downstream raw materials:

C₁₃H₁₀ClNOS

Refernces

• 1、 Atkinson, Paul,Findlay, Karen S.,Kielar, Filip,Pal, Robert,Parker, David,Poole, Robert A.,Puschmann, Horst,Richardson, Siobhan L.,Stenson, Philip A.,Thompson, Amber L.,Yu, Junhau. "Azaxanthones and azathioxanthones are effective sensitisers for europium and terbium luminescence". . p. 1707 - 1722. Retrieved 2008/02/04.