CID 11659112

Base Information

• Chemical Name: CID 11659112
• CAS No.: 149794-59-2
• Molecular Formula: C12H19O3PS
• Molecular Weight: 274.321
• ChEMBL ID: CHEMBL1172387
• DSSTox Substance ID: DTXSID20470185
• Nikkaji Number: J782.667B
• Wikidata: Q82298184
• Mol file: 149794-59-2.mol

Synonyms:CHEMBL1172387;149794-59-2;DTXSID20470185;BDBM50322603;diisopropyl 2-mercaptophenylphosphonate;2-di(propan-2-yloxy)phosphorylbenzenethiol

Chemical Property of CID 11659112

Chemical Property:

• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 274.07925264
• Heavy Atom Count: 17
• Complexity: 267

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)OP(=O)(C1=CC=CC=C1S)OC(C)C

Technology Process of CID 11659112

There total 5 articles about CID 11659112 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: 21.0%

thiophosphoric acid O,O'-diisopropyl ester S-phenyl ester (15267-38-6) → thiophenol (108-98-5) + diisopropyl (2-mercaptophenyl)phosphonate (149794-59-2) + tetraisopropyl 2,2'-dithiodi(phenylphosphonate)

Guidance literature:

With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; 1.) -78 deg C, 30 min, 2.) -78 -> 0 deg C, 1 h;

DOI:10.1055/s-1993-25889

Reference yield:

Diisopropyl chlorophosphate (2574-25-6) → diisopropyl (2-mercaptophenyl)phosphonate (149794-59-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 92 percent / NaH / tetrahydrofuran; paraffin

2: 1.) LDA, n-butyllithium, 2.) NH₄Cl/HCl / 1.) THF, hexane, from -78 deg C to 0 deg C, 30 min, 0 deg C, 30 min, 2.) ether

With hydrogenchloride; n-butyllithium; sodium hydride; ammonium chloride; lithium diisopropyl amide; In tetrahydrofuran; paraffin;

Reference yield:

thiophenol (108-98-5) → diisopropyl (2-mercaptophenyl)phosphonate (149794-59-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 92 percent / NaH / tetrahydrofuran; paraffin

2: 1.) LDA, n-butyllithium, 2.) NH₄Cl/HCl / 1.) THF, hexane, from -78 deg C to 0 deg C, 30 min, 0 deg C, 30 min, 2.) ether

With hydrogenchloride; n-butyllithium; sodium hydride; ammonium chloride; lithium diisopropyl amide; In tetrahydrofuran; paraffin;

upstream raw materials:

thiophosphoric acid O,O'-diisopropyl ester S-phenyl ester

Diisopropyl chlorophosphate

thiophenol

Downstream raw materials:

diisopropyl 2-(chlorosulfinyl)phenylphosphonate

2-(4-cyanophenyl)-1,3-benzothiaphosphole

2-(4-(trifluoromethyl)phenyl)-1,3-benzothiaphosphole

2-(4-bromophenyl)-1,3-benzothiaphosphole