Chlorosoman

Base Information

• Chemical Name: Chlorosoman
• CAS No.: 7040-57-5
• Molecular Formula: C7H16ClO2P
• Molecular Weight: 198.63
• DSSTox Substance ID: DTXSID80863993
• Nikkaji Number: J92.143B
• Wikipedia: Chlorosoman
• Mol file: 7040-57-5.mol

Synonyms:PICL;pinacolyl methylphosphonochloridate;pinacolyl methylphosphonochloridate, 14C-labeled cpd

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Chemical Property of Chlorosoman

Chemical Property:

• Vapor Pressure: 0.238mmHg at 25°C
• Boiling Point: 213.5°C at 760 mmHg
• Flash Point: 62.2°C
• PSA: 36.11000
• Density: 1.065g/cm³
• LogP: 3.49930
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 198.0576444
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C(C)(C)C)OP(=O)(C)Cl

Technology Process of Chlorosoman

There total 3 articles about Chlorosoman 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: 71.0%

methylphosphonic acid dichloroanhydride (676-97-1) + 3,3-dimethyl-2-butanol (464-07-3,20281-91-8) → 1,2,2-Trimethylpropyl methylphosphonochloridate (7040-57-5)

Guidance literature:

With dmap; triethylamine; In diethyl ether; at 20 ℃; for 12h;

DOI:10.1021/jm050518j

Reference yield:

methylphosphonic acid dichloroanhydride (676-97-1) + C6H13O(1-)*Li(1+) → 1,2,2-Trimethylpropyl methylphosphonochloridate (7040-57-5)

Guidance literature:

DOI:10.1007/s00204-007-0191-8

Reference yield:

→ 1,2,2-Trimethylpropyl methylphosphonochloridate (7040-57-5)

Guidance literature:

Methylphosphonsaeure-dichlorid, Pinakolinalkohol;

upstream raw materials:

methylphosphonic acid dichloroanhydride

3,3-dimethyl-2-butanol

Downstream raw materials:

Fmoc-tyrosine(O-pinacolyl methylphosphonate) benzyl ester

Fmoc-serine(O-pinacolyl methylphosphonate) benzyl ester

C₁₇H₂₀F₃O₅P

C₁₄H₂₁N₂O₆P

Refernces

• 1、 MacDonald, Mary,Lanier, Marion,Cashman, John. "Solid-phase synthesis of phosphonylated peptides". supporting information; experimental part. p. 1951 - 1954. Retrieved 2010/10/19.
• 2、 Brise?o-Roa, Luis,Hill, Jim,Notman, Stuart,Sellers, David,Smith, Andy P.,Timperley, Christopher M.,Wetherell, Janet,Williams, Nichola H.,Williams, Gareth R.,Fersht, Alan R.,Griffiths, Andrew D.. "Analogues with fluorescent leaving groups for screening and selection of enzymes that efficiently hydrolyze organophosphorus nerve agents". . p. 246 - 255. Retrieved 2007/10/03.