Diethyl 3-methylbenzyl phosphate

Base Information

• Chemical Name: Diethyl 3-methylbenzyl phosphate
• CAS No.: 7145-06-4
• Molecular Formula: C12H19 O4 P
• Molecular Weight: 258.254
• NSC Number: 23739
• DSSTox Substance ID: DTXSID50281983
• Wikidata: Q82016128

Synonyms:7145-06-4;diethyl 3-methylbenzyl phosphate;NSC23739;SCHEMBL5167661;DTXSID50281983;NSC-23739

Chemical Property of Diethyl 3-methylbenzyl phosphate

Chemical Property:

• Vapor Pressure: 0.000214mmHg at 25°C
• Boiling Point: 336.8°Cat760mmHg
• Flash Point: 171.2°C
• Density: 1.116g/cm³
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 258.10209608
• Heavy Atom Count: 17
• Complexity: 247

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOP(=O)(OCC)OCC1=CC=CC(=C1)C

Technology Process of Diethyl 3-methylbenzyl phosphate

There total 3 articles about Diethyl 3-methylbenzyl phosphate 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: 81.0%

phosphonic acid diethyl ester (762-04-9) + m-tolyl aldehyde (620-23-5) → diethyl (3-methylbenzyl) phosphate (7145-06-4)

Guidance literature:

phosphonic acid diethyl ester; With n-butyllithium; In hexane; at 0 ℃; for 0.0333333h; Inert atmosphere;

m-tolyl aldehyde; In hexane; at 0 - 60 ℃; for 3h; Inert atmosphere;

DOI:10.1016/j.tetlet.2015.04.073

Reference yield: 59.0%

3-methylbenzyl alcohol (587-03-1) + diethyl chlorophosphate (814-49-3) → diethyl (3-methylbenzyl) phosphate (7145-06-4)

Guidance literature:

With pyridine; at 0 ℃; for 4h;

DOI:10.1021/ja00172a016

Reference yield:

Diethyl phosphonate (762-04-9,123-22-8) + 3-methylbenzyl alcohol (587-03-1) → diethyl (3-methylbenzyl) phosphate (7145-06-4)

Guidance literature:

DOI:10.1021/jo01074a039

upstream raw materials:

Diethyl phosphonate

3-methylbenzyl alcohol

diethyl chlorophosphate

phosphonic acid diethyl ester

Downstream raw materials:

1-(iodomethyl)-3-methylbenzene

1,4-dimethyl-2-(3-methylbenzyl) benzene

(S)-(-)-t-butyl(phenyl)phosphine oxide

(R)-(+)-t-butyl(phenyl)phosphinic bromide

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