Phosphorothioic acid, S-(4-pyrimidinylmethyl) ester, dilithium salt, monohydrate

Base Information

• Chemical Name: Phosphorothioic acid, S-(4-pyrimidinylmethyl) ester, dilithium salt, monohydrate
• CAS No.: 119395-99-2
• Molecular Formula: C₅H₅N₂O₃PS*2Li
• Molecular Weight: 218.028
• DSSTox Substance ID: DTXSID20152439
• Mol file: 119395-99-2.mol

Synonyms:Dilithium S-(4-pyrimidinylmethyl) phosphorothioate hydrate;Phosphorothioic acid, S-(4-pyrimidinylmethyl) ester, dilithium salt, monohydrate;4-Pyrimidinemethanethiol, dihydrogen phosphate (ester), dilithium salt, hydrate;119395-99-2;C5H5N2O3PS.2Li.H2O;DTXSID20152439;C5-H5-N2-O3-P-S.2Li.H2-O;LS-108960

Chemical Property of Phosphorothioic acid, S-(4-pyrimidinylmethyl) ester, dilithium salt, monohydrate

Chemical Property:

• Vapor Pressure: 1.17E-09mmHg at 25°C
• Boiling Point: 470.5°C at 760 mmHg
• Flash Point: 238.4°C
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 218.00785707
• Heavy Atom Count: 14
• Complexity: 174

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: [Li+].[Li+].C1=CN=CN=C1CSP(=O)([O-])[O-]

Technology Process of Phosphorothioic acid, S-(4-pyrimidinylmethyl) ester, dilithium salt, monohydrate

There total 2 articles about Phosphorothioic acid, S-(4-pyrimidinylmethyl) ester, dilithium salt, monohydrate 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:

4-pyrimidinylmethyl chloride (54198-81-1) → dilithium S-(4-methylpyrimidine)phosphorothioate (119395-99-2)

Guidance literature:

With lithium thiophosphate powder; In water; for 2h;

DOI:10.1016/0223-5234(88)90001-3

Reference yield:

4-Methylpyrimidine (3438-46-8) → dilithium S-(4-methylpyrimidine)phosphorothioate (119395-99-2)

Guidance literature:

Multi-step reaction with 2 steps

1: N-chlorosuccinimide, benzoyl peroxide / CCl₄ / 20 h / 78 °C

2: trilithium phosphorothioate / H₂O / 2 h

With N-chloro-succinimide; Perbenzoic acid; lithium thiophosphate powder; In tetrachloromethane; water;

DOI:10.1016/0223-5234(88)90001-3

upstream raw materials:

4-pyrimidinylmethyl chloride

4-Methylpyrimidine