Diethyl 2-methylbenzylphosphonate

Base Information

• Chemical Name: Diethyl 2-methylbenzylphosphonate
• CAS No.: 62778-16-9
• Molecular Formula: C12H19O3P
• Molecular Weight: 242.255
• Hs Code.: 2931900090
• DSSTox Substance ID: DTXSID9069639
• Nikkaji Number: J429.485H
• Wikidata: Q81996589
• Mol file: 62778-16-9.mol

Synonyms:62778-16-9;Diethyl 2-methylbenzylphosphonate;(2-Methylbenzyl)phosphonic Acid Diethyl Ester;Diethyl (2-Methylbenzyl)phosphonate;1-(diethoxyphosphorylmethyl)-2-methylbenzene;Phosphonic acid, [(2-methylphenyl)methyl]-, diethyl ester;2-(Diethylphosphonomethyl)toluene;Phosphonic acid, ((2-methylphenyl)methyl)-, diethyl ester;Phosphonic acid, P-((2-methylphenyl)methyl)-, diethyl ester;SCHEMBL916350;Diethyl2-methylbenzylphosphonate;Diethyl O-methylbenzylphosphonate;DTXSID9069639;MFCD00015129;AKOS015842333;AS-61373;diethyl [(2-methylphenyl)methyl]phosphonate;CS-0319685;D3327;FT-0604640;FT-0624772;D90176;(2-METHYLBENZYL)PHOSPHONICACIDDIETHYLESTER;Phosphonic acid,p-[(2-methylphenyl)methyl]-,diethyl ester

Chemical Property of Diethyl 2-methylbenzylphosphonate

Chemical Property:

• Vapor Pressure: 0.000142mmHg at 25°C
• Refractive Index: 1.488
• Boiling Point: 343.2 °C at 760 mmHg
• Flash Point: 175.1 °C
• PSA: 45.34000
• Density: 1.077 g/cm³
• LogP: 3.76110
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 242.10718146
• Heavy Atom Count: 16
• Complexity: 232

Purity/Quality:

99% ^*data from raw suppliers

Diethyl (2-Methylbenzyl)phosphonate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOP(=O)(CC1=CC=CC=C1C)OCC

Technology Process of Diethyl 2-methylbenzylphosphonate

There total 6 articles about Diethyl 2-methylbenzylphosphonate 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: 87.0%

N'-(2-methylbenzylidene)-4-methylbenzenesulfonohydrazide (35629-84-6) + phosphonic acid diethyl ester (762-04-9) → diethyl 2-methylbenzylphosphonate (62778-16-9)

Guidance literature:

With copper(l) iodide; caesium carbonate; In 1,2-dimethoxyethane; at 80 ℃; for 2h; Inert atmosphere;

DOI:10.1002/adsc.201200295

Reference yield: 87.0%

1-chloromethyl-2-methylbenzene (552-45-4) + triethyl phosphite (122-52-1) → diethyl 2-methylbenzylphosphonate (62778-16-9)

Guidance literature:

at 200 ℃; for 10h;

Reference yield: 83.0%

2-methylbenzyl bromide (89-92-9) + triethyl phosphite (122-52-1) → diethyl 2-methylbenzylphosphonate (62778-16-9)

Guidance literature:

for 2h; Heating;

DOI:10.1016/S0040-4020(98)00960-0

upstream raw materials:

1-chloromethyl-2-methylbenzene

triethyl phosphite

2-methylbenzyl bromide

triethyl phosphate

Downstream raw materials:

3-(2'-Methylstyryl)thiophene

3,4-Bis-(o-methylstyryl)thiophene

(E)-2,2'-dimethylstilbene

C₁₈H₂₀O₂

Refernces

• 1、 Bag, Sukdev,Jayarajan, Ramasamy,Mondal, Rahul,Maiti, Debabrata. "Template-Assisted meta-C?H Alkylation and Alkenylation of Arenes". supporting information. p. 3182 - 3186. Retrieved 2017/03/17.
• 2、 Deng, Lijuan,Guo, Xiuli,Zhai, Li,Song, Yuning,Chen, Hongfei,Zhan, Peng,Wu, Jingde,Liu, Xinyong. "Ligustrazine Derivatives. Part 4: Design, Synthesis, and Biological Evaluation of Novel Ligustrazine-based Stilbene Derivatives as Potential Cardiovascular Agents". experimental part. p. 731 - 739. Retrieved 2012/05/20.