Diethyl (1,3-Dithian-2-yl)phosphonate

Base Information

• Chemical Name: Diethyl (1,3-Dithian-2-yl)phosphonate
• CAS No.: 62999-73-9
• Molecular Formula: C8H17O3PS2
• Molecular Weight: 256.327
• DSSTox Substance ID: DTXSID20446542
• Nikkaji Number: J585.288I
• Wikidata: Q82265221
• Mol file: 62999-73-9.mol

Synonyms:2-diethoxyphosphoryl-1,3-dithiane;

Chemical Property of Diethyl (1,3-Dithian-2-yl)phosphonate

Chemical Property:

• Melting Point: 35 °C
• Boiling Point: 134°C/0.1mmHg(lit.)
• PSA: 95.94000
• Density: 1.22±0.1 g/cm3(Predicted)
• LogP: 3.40620
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 256.03567374
• Heavy Atom Count: 14
• Complexity: 197

Purity/Quality:

97% ^*data from raw suppliers

Diethyl (1,3-Dithian-2-yl)phosphonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOP(=O)(C1SCCCS1)OCC

Technology Process of Diethyl (1,3-Dithian-2-yl)phosphonate

There total 5 articles about Diethyl (1,3-Dithian-2-yl)phosphonate 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: 78.0%

1,3 dithiane (505-23-7) + triethyl phosphite (122-52-1) → [1,3]Dithian-2-yl-phosphonic acid diethyl ester (62999-73-9)

Guidance literature:

1,3 dithiane; With N-chloro-succinimide; In benzene; at 20 ℃; for 24h;

triethyl phosphite; In benzene; at 60 ℃; for 4h; Further stages.;

DOI:10.1021/ol025665f

Reference yield:

1,3 dithiane (505-23-7) + diethyl chlorophosphate (814-49-3) → [1,3]Dithian-2-yl-phosphonic acid diethyl ester (62999-73-9)

Guidance literature:

1,3 dithiane; With n-butyllithium; diisopropylamine; In tetrahydrofuran; at -78 ℃; for 0.5h;

diethyl chlorophosphate; In tetrahydrofuran; at -78 ℃; for 1h; Further stages.;

DOI:10.1021/ja026739l

Reference yield:

2-chloro-1,3-dithiane (57529-04-1) + triethyl phosphite (122-52-1) → [1,3]Dithian-2-yl-phosphonic acid diethyl ester (62999-73-9)

Guidance literature:

In benzene; at 60 ℃; for 4h;

DOI:10.1055/s-2003-37341

upstream raw materials:

1,3 dithiane

triethyl phosphite

C₈H₁₆LiO₃PS₂

2-chloro-1,3-dithiane

Downstream raw materials:

2-(3-phenyl-2-propenylidene)-1,3-dithiane

2-(1-methyl-3-phenyl-2-propenylidene)-1,3-dithiane

diethyl 1,1-(1,3-propylenedithio)-2-phenyl-4-oxo-pentanephosphonate

2-[(S)-3-(1-methyl-1-nitroethyl)cyclohexylidene]-[1,3]dithiane