Pinacolyl methylphosphonic acid

Base Information

• Chemical Name: Pinacolyl methylphosphonic acid
• CAS No.: 616-52-4
• Molecular Formula: C7H17 O3 P
• Molecular Weight: 180.184
• European Community (EC) Number: 690-129-4
• DSSTox Substance ID: DTXSID20977189
• Nikkaji Number: J453.015B
• Mol file: 616-52-4.mol

Synonyms:pinacolyl methylphosphonic acid;PMPA (soman metabolite)

Chemical Property of Pinacolyl methylphosphonic acid

Chemical Property:

• Vapor Pressure: 0.00141mmHg at 25°C
• Refractive Index: n20/D 1.434(lit.)
• Boiling Point: 96-106 °C8 mm Hg(lit.)
• PKA: 2.21±0.10(Predicted)
• Flash Point: 165 °F
• PSA: 56.34000
• Density: 1.032 g/mL at 25 °C(lit.)
• LogP: 2.25280
• Storage Temp.: ?20°C
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.09153140
• Heavy Atom Count: 11
• Complexity: 171

Purity/Quality:

98%,99%, ^*data from raw suppliers

Pinacolyl methylphosphonate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,T,F,Xn
• Statements: 11-23/24/25-39/23/24/25-36/37/38
• Safety Statements: 26-36-45-36/37-16-7

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Organic Acids
• Canonical SMILES: CC(C(C)(C)C)OP(=O)(C)O
• General Description: Pinacolyl methylphosphonate (PMPA) is an organophosphorus compound characterized by its structure as a methylphosphonate ester of pinacolyl alcohol (1,2,2-trimethylpropyl alcohol). It is a key marker or degradation product of the nerve agent soman (GD), often identified in forensic and environmental analyses due to its persistence. PINACOLYL METHYLPHOSPHONATE is also referred to by various systematic and common names, including O-pinacolyl methylphosphonate and mono(1,2,2-trimethylpropyl) methylphosphonate. Its detection is critical for verifying the presence of soman in chemical warfare investigations or decontamination processes.

Technology Process of Pinacolyl methylphosphonic acid

There total 3 articles about Pinacolyl methylphosphonic 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:

O-pinacolyl p-nitrophenyl methylphosphonate → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + pinacolyl methylphosphonic acid (616-52-4)

Guidance literature:

With phosphotriesterase like lactonases from Deinococcus radiodurans; water; cobalt(II) chloride; In methanol; at 30 ℃; pH=9; Reagent/catalyst; Kinetics;

DOI:10.1021/ja405911h

Reference yield:

soman (96-64-0) → methylphosphonic acid (993-13-5) + Diethyl methylphosphonate (683-08-9) + pinacolyl methylphosphonic acid (616-52-4) + bis-(O-pinacolyl) methylphosphonate (7040-58-6)

Guidance literature:

With 1.5% Au/TiO2; In dichloromethane; for 2h; Photolysis;

DOI:10.1039/c0jm00345j

Reference yield:

soman (96-64-0) → methylphosphonic acid (993-13-5) + pinacolyl methylphosphonic acid (616-52-4)

Guidance literature:

With (2S,2'S,2''S)-N,N',N''-(2,2',2''-nitrilotris(ethane-2,1-diyl))tris(2-acetamido-3-(1H-imidazol-4-yl)propanamide); water; at 20 ℃; pH=6.9; Inert atmosphere;

DOI:10.1039/c4cc00333k

upstream raw materials:

soman

Refernces

Routes of photocatalytic destruction of chemical warfare agent simulants

10.1039/b109837c

The research focuses on the photocatalytic and sonophotocatalytic degradation of chemical warfare agent simulants, including dimethyl methylphosphonate (DMMP), diethyl phosphoramidate (DEPA), pinacolyl methylphosphonate (PMP), and butylaminoethanethiol (BAET), using aqueous suspensions of titanium dioxide (TiO2). The experiments involved subjecting these simulants to both photocatalytic and sonophotocatalytic treatments to achieve complete mineralization into inorganic products. The analysis included monitoring the total organic carbon (TOC) concentration, detecting intermediate and final products using gas chromatography-mass spectrometry (GC/MS) after derivatization with trimethylsilyl (TMS) reagents, and quantifying inorganic ions through ion chromatography. The study also compared the degradation rates with and without ultrasonic irradiation and calculated the quantum efficiencies for the complete mineralization of the simulants.

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