Inezin

Base Information

• Chemical Name: Inezin
• CAS No.: 21722-85-0
• Molecular Formula: C15H17 O2 P S
• Molecular Weight: 292.339
• Hs Code.: 2930909090
• UNII: 139T2EY20M
• DSSTox Substance ID: DTXSID40944338
• Nikkaji Number: J10.775A
• Wikidata: Q27251500
• Mol file: 21722-85-0.mol

Synonyms:Inezin;S-benzyl O-ethyl phenylphosphonothiolate

Chemical Property of Inezin

Chemical Property:

• Vapor Pressure: 1.96E-06mmHg at 25°C
• Boiling Point: 406.1°C at 760 mmHg
• Flash Point: 199.4°C
• PSA: 61.41000
• Density: 1.19g/cm³
• LogP: 4.47490
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 292.06868795
• Heavy Atom Count: 19
• Complexity: 297

Purity/Quality:

97% ^*data from raw suppliers

INEZIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOP(=O)(C1=CC=CC=C1)SCC2=CC=CC=C2

Technology Process of Inezin

There total 7 articles about Inezin 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: 93.0%

benzyl thiocyanate (3012-37-1) + ethyl Phenylphosphinate (172487-18-2,2511-09-3) → phenylphosphonothioic acid S-benzyl ester O-ethyl ester (21722-85-0)

Guidance literature:

With phosphazene base-P₄-tert-butyl; In hexane; toluene; at 25 ℃; for 1.5h;

DOI:10.1002/1521-3765(20020703)8:13<2910::AID-CHEM2910>3.0.CO;2-R

Reference yield: 81.0%

ethyl Phenylphosphinate (172487-18-2,2511-09-3) + phenylmethanethiol (100-53-8) → phenylphosphonothioic acid S-benzyl ester O-ethyl ester (21722-85-0)

Guidance literature:

With tert-Butyl peroxybenzoate; potassium iodide; In ethyl acetate; at 50 ℃; for 4h;

DOI:10.1039/c4gc00944d

Reference yield: 68.0%

benzylsulfonylhydrazide (36331-57-4) + ethyl Phenylphosphinate (172487-18-2,2511-09-3) → phenylphosphonothioic acid S-benzyl ester O-ethyl ester (21722-85-0)

Guidance literature:

With tetra-(n-butyl)ammonium iodide; In N,N-dimethyl-formamide; at 75 ℃;

DOI:10.1055/s-0039-1690709

upstream raw materials:

Dicyclohexyl-amine; compound with phenyl-phosphonothioic acid O-ethyl ester

benzyl thiocyanate

ethyl Phenylphosphinate

benzyl bromide

Refernces

• 1、 Cheng, Feixiang,Liu, Jianjun,Liu, Teng,Yu, Rong,Zhang, Yanqiong. "An Alternative Metal-Free Aerobic Oxidative Cross-Dehydrogenative Coupling of Sulfonyl Hydrazides with Secondary Phosphine Oxides". . p. 253 - 262. Retrieved 2019/12/28.
• 2、 Wang, Jichao,Huang, Xin,Ni, Zhangqin,Wang, Sichang,Wu, Jun,Pan, Yuanjiang. "TBPB-promoted metal-free synthesis of thiophosphinate/phosphonothioate by direct P-S bond coupling". . p. 314 - 319. Retrieved 2018/04/16.