Diethyl 3-chlorobenzylphosphonate

Base Information

• Chemical Name: Diethyl 3-chlorobenzylphosphonate
• CAS No.: 78055-64-8
• Molecular Formula: C11H16 Cl O3 P
• Molecular Weight: 262.673
• Hs Code.: 2931900090
• DSSTox Substance ID: DTXSID30435745
• Nikkaji Number: J2.636.987H
• Wikidata: Q82250836
• Mol file: 78055-64-8.mol

Synonyms:78055-64-8;Diethyl 3-chlorobenzylphosphonate;(3-Chlorobenzyl)phosphonic Acid Diethyl Ester;Diethyl (3-Chlorobenzyl)phosphonate;1-chloro-3-(diethoxyphosphorylmethyl)benzene;3-Chlorobenzylphosphonic acid diethyl ester;diethyl [(3-chlorophenyl)methyl]phosphonate;Phosphonic acid, [(3-chlorophenyl)methyl]-, diethyl ester;diethyl3-chlorobenzylphosphonate;SCHEMBL1305912;DTXSID30435745;XJVQZLBCYMWOSM-UHFFFAOYSA-N;MFCD01861282;AKOS015839005;CS-W014061;s10754;AS-61342;C1595;FT-0733631;(3-CHLOROBENZYL)PHOSPHONICACIDDIETHYLESTER;A865105

Chemical Property of Diethyl 3-chlorobenzylphosphonate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.5067 (20℃)
• Boiling Point: 163 °C / 2mmHg
• Flash Point: 241.825°C
• PSA: 45.34000
• Density: 1,19 g/cm3
• LogP: 4.10610
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 262.0525591
• Heavy Atom Count: 16
• Complexity: 237

Purity/Quality:

98% ^*data from raw suppliers

Diethyl (3-Chlorobenzyl)phosphonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOP(=O)(CC1=CC(=CC=C1)Cl)OCC

Technology Process of Diethyl 3-chlorobenzylphosphonate

There total 5 articles about Diethyl 3-chlorobenzylphosphonate 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: 99.0%

1-bromomethyl-3-chlorobenzene (766-80-3) + triethyl phosphite (122-52-1) → (3-chlorobenzyl)phosphonic acid ethyl ester (78055-64-8)

Guidance literature:

at 150 ℃; for 20h;

DOI:10.1021/jo1017684

Reference yield: 87.0%

1-Chloro-3-chloromethyl-benzene (620-20-2,130468-19-8) + triethyl phosphite (122-52-1) → (3-chlorobenzyl)phosphonic acid ethyl ester (78055-64-8)

Guidance literature:

at 190 ℃; for 0.5h;

DOI:10.1021/jm00041a013

Reference yield: 77.0%

1-(3-Chloro-benzyl)-2-methylsulfanyl-4,6-diphenyl-pyridinium; iodide (76950-81-7) + triethyl phosphite (122-52-1) → (3-chlorobenzyl)phosphonic acid ethyl ester (78055-64-8) + 2-Methylthio-4,6-diphenylpyridine (76950-91-9)

Guidance literature:

at 160 ℃; for 4h;

DOI:10.1055/s-1981-29393

upstream raw materials:

1-Chloro-3-chloromethyl-benzene

triethyl phosphite

1-(3-Chloro-benzyl)-2-methylsulfanyl-4,6-diphenyl-pyridinium; iodide

1-bromomethyl-3-chlorobenzene

Downstream raw materials:

tert-butyl (R)-2-[(E)-2-(3-chlorophenyl)vinyl]pyrrolidine-1-carboxylate

4-(3'-Chlorstyryl)-pyridin