Acetic acid, ((6-(4-methylphenoxy)-4-pyrimidinyl)thio)-, ethyl ester

Base Information

• Chemical Name: Acetic acid, ((6-(4-methylphenoxy)-4-pyrimidinyl)thio)-, ethyl ester
• CAS No.: 124041-05-0
• Molecular Formula: C15H16 N2 O3 S
• Molecular Weight: 304.3641
• DSSTox Substance ID: DTXSID60154199
• Wikidata: Q83021350
• Mol file: 124041-05-0.mol

Synonyms:BRN 3622792;Acetic acid, ((6-(4-methylphenoxy)-4-pyrimidinyl)thio)-, ethyl ester;124041-05-0;Ethyl ((6-(4-methylphenoxy)-4-pyrimidinyl)thio)acetate;DTXSID60154199

Chemical Property of Acetic acid, ((6-(4-methylphenoxy)-4-pyrimidinyl)thio)-, ethyl ester

Chemical Property:

• Vapor Pressure: 1.32E-07mmHg at 25°C
• Boiling Point: 430.2°C at 760 mmHg
• Flash Point: 214°C
• Density: 1.26g/cm³
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 304.08816355
• Heavy Atom Count: 21
• Complexity: 322

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CSC1=NC=NC(=C1)OC2=CC=C(C=C2)C

Technology Process of Acetic acid, ((6-(4-methylphenoxy)-4-pyrimidinyl)thio)-, ethyl ester

There total 2 articles about Acetic acid, ((6-(4-methylphenoxy)-4-pyrimidinyl)thio)-, ethyl ester 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: 68.0%

6-(4-methylphenoxy)-4-chloropyrimidine (124040-99-9) + ethyl 2-sulfanylacetate (623-51-8) → ethyl <6-(4-methylphenoxy)-4-pyrimidinylthio>acetate (124041-05-0)

Guidance literature:

With triethylamine; at 80 - 100 ℃;

DOI:10.1007/BF01145809

Reference yield:

p-cresol (106-44-5) → ethyl <6-(4-methylphenoxy)-4-pyrimidinylthio>acetate (124041-05-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 91 percent / NaOH, tetrabutylammonium bromide / 1,2-dichloro-ethane; H₂O / 1.) RT, 2 h, 2.) 50-70 deg C, 0.5 h

2: 68 percent / triethylamine / 80 - 100 °C

With sodium hydroxide; tetrabutylammomium bromide; triethylamine; In water; 1,2-dichloro-ethane;

DOI:10.1007/BF01145809

Reference yield: 90.0%

ethyl <6-(4-methylphenoxy)-4-pyrimidinylthio>acetate (124041-05-0) → (6-p-Tolyloxy-pyrimidin-4-ylsulfanyl)-acetic acid hydrazide (137927-72-1)

Guidance literature:

With hydrazine hydrate; In ethanol; for 0.5h; Ambient temperature;

DOI:10.1007/BF00767268

upstream raw materials:

6-(4-methylphenoxy)-4-chloropyrimidine

ethyl 2-sulfanylacetate

p-cresol

Downstream raw materials:

(6-p-Tolyloxy-pyrimidin-4-ylsulfanyl)-acetic acid hydrazide

(6-p-Tolyloxy-pyrimidin-4-ylsulfanyl)-acetic acid isopropylidene-hydrazide