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

Base Information

• Chemical Name: Acetic acid, ((6-(4-chlorophenoxy)-4-pyrimidinyl)thio)-, ethyl ester
• CAS No.: 124066-44-0
• Molecular Formula: C14H13 Cl N2 O3 S
• Molecular Weight: 324.7826
• DSSTox Substance ID: DTXSID30154207
• Wikidata: Q83021359
• Mol file: 124066-44-0.mol

Synonyms:BRN 3624438;Acetic acid, ((6-(4-chlorophenoxy)-4-pyrimidinyl)thio)-, ethyl ester;124066-44-0;Ethyl ((6-(4-chlorophenoxy)-4-pyrimidinyl)thio)acetate;DTXSID30154207;ethyl [6-(4-chlorophenoxy)-4-pyrimidinylthio]acetate

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

Chemical Property:

• Vapor Pressure: 4.42E-08mmHg at 25°C
• Boiling Point: 444°C at 760 mmHg
• Flash Point: 222.3°C
• Density: 1.37g/cm³
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 324.0335411
• Heavy Atom Count: 21
• Complexity: 327

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)Cl

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

There total 2 articles about Acetic acid, ((6-(4-chlorophenoxy)-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: 38.0%

4-chloro-6-(4-chlorophenoxy)pyrimidine (124041-02-7) + ethyl 2-sulfanylacetate (623-51-8) → 4,6-bis(ethoxycarbonylmethylthio)pyrimidine (95546-85-3) + ethyl <6-(4-chlorophenoxy)-4-pyrimidinylthio>acetate (124066-44-0)

Guidance literature:

With triethylamine; at 80 - 100 ℃; for 6h;

DOI:10.1007/BF01145809

Reference yield:

4-chloro-phenol (106-48-9,82344-39-6) → ethyl <6-(4-chlorophenoxy)-4-pyrimidinylthio>acetate (124066-44-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 29 percent / EtONa / ethanol / 0.5 h / Ambient temperature

2: 38 percent / triethylamine / 6 h / 80 - 100 °C

With sodium ethanolate; triethylamine; In ethanol;

DOI:10.1007/BF01145809

Reference yield: 96.0%

ethyl <6-(4-chlorophenoxy)-4-pyrimidinylthio>acetate (124066-44-0) → [6-(4-Chloro-phenoxy)-pyrimidin-4-ylsulfanyl]-acetic acid hydrazide (137927-75-4)

Guidance literature:

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

DOI:10.1007/BF00767268

upstream raw materials:

4-chloro-6-(4-chlorophenoxy)pyrimidine

ethyl 2-sulfanylacetate

4-chloro-phenol

Downstream raw materials:

[6-(4-Chloro-phenoxy)-pyrimidin-4-ylsulfanyl]-acetic acid hydrazide

[6-(4-Chloro-phenoxy)-pyrimidin-4-ylsulfanyl]-acetic acid isopropylidene-hydrazide