4-Methyl-2,6,7-trioxa-1-phosphabicyclo(2.2.2)octane-1-sulfide

Base Information

• Chemical Name: 4-Methyl-2,6,7-trioxa-1-phosphabicyclo(2.2.2)octane-1-sulfide
• CAS No.: 3196-56-3
• Molecular Formula: C₅H₉O₃PS
• Molecular Weight: 180.164
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID50185790
• Nikkaji Number: J50.456D
• Wikidata: Q83056887
• Mol file: 3196-56-3.mol

Synonyms:BRN 1909771;3196-56-3;4-Methyl-2,6,7-trioxa-1-phosphabicyclo(2.2.2)octane-1-sulfide;Phosphorothioic acid, cyclic O,O,O-ester with 2-(hydroxymethyl)-2-methyl-1,3-propanediol;2,6,7-Trioxa-1-phosphabicyclo(2.2.2)octane, 4-methyl-, 1-sulfide;1,3-Propanediol, 2-(hydroxymethyl)-2-methyl, cyclic phosphorothioate (1:1);2-(Hydroxymethyl)-2-methyl-1,3-propanediol, cyclic phosphorothioate (1:1);4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-sulphide;1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-, cyclic O,O,O-ester with phosphorothioic acid;4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-1-sulfide;2,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane, 4-methyl-, 1-sulfide;C5H9O3PS;SCHEMBL14771270;DTXSID50185790;C5-H9-O3-P-S;LS-108509;4-Methyl-2,6,7-trioxa-1-phospha-bicyclo[2.2.2]octane 1-sulfide;4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-1-thione

Chemical Property of 4-Methyl-2,6,7-trioxa-1-phosphabicyclo(2.2.2)octane-1-sulfide

Chemical Property:

• Vapor Pressure: 1.04mmHg at 25°C
• Melting Point: 225-226 °C
• Boiling Point: 183.7°C at 760 mmHg
• Flash Point: 64.9°C
• PSA: 69.59000
• Density: 1.41g/cm³
• LogP: 1.94480
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 180.00100232
• Heavy Atom Count: 10
• Complexity: 174

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12COP(=S)(OC1)OC2

Technology Process of 4-Methyl-2,6,7-trioxa-1-phosphabicyclo(2.2.2)octane-1-sulfide

There total 3 articles about 4-Methyl-2,6,7-trioxa-1-phosphabicyclo(2.2.2)octane-1-sulfide 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: 29.3%

2-(hydroxymethyl)-2-methylpropane-1,3-diol (77-85-0) → 1-methyl-4-phospha-3,5,8-trioxa-bicyclo<2,2,2>octane-4-sulfide (3196-56-3)

Guidance literature:

With pyridine; trichlorophosphate; In acetonitrile;

Reference yield:

4-methyl-2,6,7-trioxa-1-phosphabicyclo-[2,2,2]-octane (1449-91-8) → 1-methyl-4-phospha-3,5,8-trioxa-bicyclo<2,2,2>octane-4-sulfide (3196-56-3)

Guidance literature:

Reference yield:

→ 1-methyl-4-phospha-3,5,8-trioxa-bicyclo<2,2,2>octane-4-sulfide (3196-56-3)

Guidance literature:

1-Methyl-4-phospha-3,5,8-trioxa-bicyclo<2,2,2>octan , S , Ausb. 89percent;

DOI:10.1021/jo01074a622

upstream raw materials:

2-(hydroxymethyl)-2-methylpropane-1,3-diol

4-methyl-2,6,7-trioxa-1-phosphabicyclo-[2,2,2]-octane

Downstream raw materials:

4-methyl-2,6,7-trioxa-1-phosphabicyclo<2.2.2>octane 1-oxide

trans-2-chloro-5-methyl-1,3,2-dioxaphosphorinane-r-5-methyl chloride 2-oxide