Diethyl (pyrrolidin-1-ylmethyl)phosphonate

Base Information

• Chemical Name: Diethyl (pyrrolidin-1-ylmethyl)phosphonate
• CAS No.: 51868-96-3
• Molecular Formula: C9H20 N O3 P
• Molecular Weight: 221.236
• Hs Code.: 2933990090
• European Community (EC) Number: 257-488-5
• DSSTox Substance ID: DTXSID50199832
• Nikkaji Number: J267.332K
• Wikidata: Q83072836
• Mol file: 51868-96-3.mol

Synonyms:51868-96-3;Diethyl (pyrrolidin-1-ylmethyl)phosphonate;1-Pyrrolidinemethylphosphonic Acid Diethyl Ester;Diethyl 1-Pyrrolidinemethylphosphonate;1-(diethoxyphosphorylmethyl)pyrrolidine;EINECS 257-488-5;diethyl [(pyrrolidin-1-yl)methyl]phosphonate;diethyl(pyrrolidin-1-ylmethyl)phosphonate;SCHEMBL1305572;DTXSID50199832;BCA86896;MFCD00040516;STL563201;AKOS015912545;AS-65413;CS-0315882;FT-0715029;P1258;Pyrrolizinomethylphosphonic acid diethyl ester;D92094;1-PYRROLIDINOMETHYLPHOSPHONIC ACID DIETHYL ESTER;Phosphonic acid, (1-pyrrolidinylmethyl)-, diethyl ester

Chemical Property of Diethyl (pyrrolidin-1-ylmethyl)phosphonate

Chemical Property:

• Vapor Pressure: 0.00816mmHg at 25°C
• Refractive Index: n20/D 1.453(lit.)
• Boiling Point: 267.4°Cat760mmHg
• Flash Point: 102.8°C
• PSA: 48.58000
• Density: 1.085g/cm³
• LogP: 2.24370
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 221.11808050
• Heavy Atom Count: 14
• Complexity: 194

Purity/Quality:

97% ^*data from raw suppliers

Diethyl 1-Pyrrolidinemethylphosphonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 38
• Safety Statements: 28

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOP(=O)(CN1CCCC1)OCC

Technology Process of Diethyl (pyrrolidin-1-ylmethyl)phosphonate

There total 2 articles about Diethyl (pyrrolidin-1-ylmethyl)phosphonate 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: 85.0%

pyrrolidine (123-75-1) + formaldehyd (50-00-0,30525-89-4,61233-19-0) + phosphonic acid diethyl ester (762-04-9) → 1-Pyrrolidinyl-methan-phosphonsaeure-diethylester (51868-96-3)

Guidance literature:

Reference yield:

→ 1-Pyrrolidinyl-methan-phosphonsaeure-diethylester (51868-96-3)

Guidance literature:

Pyrrolidin, /BRN= 605759/, CH2O;

DOI:10.1021/jm50018a002

Reference yield: 78.0%

1-Pyrrolidinyl-methan-phosphonsaeure-diethylester (51868-96-3) + phenyllithium (591-51-5) → diphenyl-<(pyrrolidin-1-yl)methyl>phosphine oxide (122365-24-6)

Guidance literature:

In diethyl ether;

DOI:10.1002/ardp.19893220709

upstream raw materials:

pyrrolidine

formaldehyd

phosphonic acid diethyl ester

Downstream raw materials:

1-allylcyclohexanecarbaldehyde

1-(2-bromoprop-2-enyl)cyclohexanecarbaldehyde

4-allyl-4-(4-methoxyphenyl)-cyclohex-2-en-1-one

diphenyl-<(pyrrolidin-1-yl)methyl>phosphine oxide