3-(Diethylphosphono)propanoic acid

Base Information

• Chemical Name: 3-(Diethylphosphono)propanoic acid
• CAS No.: 3095-96-3
• Molecular Formula: C7H15O5P
• Molecular Weight: 210.167
• Hs Code.: 2931900090
• DSSTox Substance ID: DTXSID50378680
• Nikkaji Number: J704.271J
• Wikidata: Q82168194
• Mol file: 3095-96-3.mol

Synonyms:3-(Diethylphosphono)propanoic acid;3095-96-3;3-diethoxyphosphorylpropanoic Acid;3-(diethoxyphosphoryl)propanoic acid;Propanoic acid, 3-(diethoxyphosphinyl)-;DIETHYLPHOSPHONOPROPANOICACID;SCHEMBL1276434;3-Diethylphosphonopropionic Acid;DTXSID50378680;YLIOJOOKMJEHJM-UHFFFAOYSA-N;3-(Diethoxyphosphinyl)propionic acid;DIETHYLPHOSPHONOPROPANOIC ACID;3-(diethyoxyphosphoryl)propanoic acid;MFCD00466707;AKOS017343399;CS-0208046;FT-0650578

Chemical Property of 3-(Diethylphosphono)propanoic acid

Chemical Property:

• Vapor Pressure: 2.45E-05mmHg at 25°C
• Melting Point: >15 °C
• Refractive Index: 1.441
• Boiling Point: 334.4 °C at 760 mmHg
• Flash Point: 156 °C
• PSA: 82.64000
• Density: 1.196 g/cm³
• LogP: 1.72720
• Storage Temp.: Refrigerator, under inert atmosphere
• Solubility.: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 210.06571057
• Heavy Atom Count: 13
• Complexity: 193

Purity/Quality:

99%min ^*data from raw suppliers

3-(Diethylphosphono)propanoicacid(TechnicalGrade) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOP(=O)(CCC(=O)O)OCC
• Uses: 3-(Diethylphosphono)propanoic acid

Technology Process of 3-(Diethylphosphono)propanoic acid

There total 1 articles about 3-(Diethylphosphono)propanoic acid 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:

diethyl (tert-butyl) phosphite (14540-22-8) + acrylic acid (79-10-7) → β-diethoxyphosphorylpropionic acid (3095-96-3) + phosphonic acid diethyl ester (762-04-9)

Guidance literature:

at 40 ℃; for 0.5h; Product distribution; various solvents and temperatures investigated;

Reference yield: 97.0%

β-diethoxyphosphorylpropionic acid (3095-96-3) + 1-(4,5-dimethoxy-2-nitrophenyl)-2-methylpropan-1-ol → 1-(4,5-dimethoxy-2-nitrophenyl)-2-methylpropyl 3-(diethoxyphosphoryl)propanoate

Guidance literature:

With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In tetrahydrofuran; at 20 ℃; for 17h; Inert atmosphere;

Reference yield:

β-diethoxyphosphorylpropionic acid (3095-96-3) → 3-(Diethoxyphosphoryl)methyl-5-methyl-4-phenyl-2(5H)furanone (125155-26-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) NaH / 2.) conc. H₂SO₄ / 1.) THF, r.t., 0.5 h, 2.) EtOH, reflux, 5 h

2: 38 percent / NaH / dimethylsulfoxide / 3 h / Ambient temperature

With sodium hydride; sulfuric acid; In dimethyl sulfoxide;

DOI:10.1055/s-1989-27301

upstream raw materials:

diethyl (tert-butyl) phosphite

acrylic acid

Downstream raw materials:

4-diethoxyphosphoryl-4,5-dihydro-5-<(E)-2-phenylvinyl>-2(3H)-furanone

-<2-<<2-<<3-(diethylphosphono)-1-oxopropyl>amino>-2-phenylethyl>amino>-1-(1H-indol-3-ylmethyl)-1-methyl-2-oxoethyl>carbamic acid tricyclo<3.3.1.1^3,7>dec-2-yl ester

(2-chlorocarboxyethyl)phosphonic acid diethyl ester

cis-4-diethoxyphosphoryl-4,5-dihydro-5-phenyl-2(3H)-furanone

Refernces