Calcium picrate

Base Information

• Chemical Name: Calcium picrate
• CAS No.: 16824-78-5
• Molecular Formula: C6H3 N3 O7 . 1/2 Ca
• Molecular Weight: 496.274
• UNII: 53D441QVT8
• DSSTox Substance ID: DTXSID40168537
• Nikkaji Number: J27.359G
• Wikidata: Q27261102
• Mol file: 16824-78-5.mol

Synonyms:Calcium picrate;calcium picrate x-hydrate;Calcarea picrata;16824-78-5;Calcium dipicrate;calcium;2,4,6-trinitrophenolate;Picric acid, calcium salt;Phenol, 2,4,6-trinitro-, calcium salt;53D441QVT8;UNII-53D441QVT8;SCHEMBL1503374;CALCAREA PICRATA [HPUS];DTXSID40168537;Q27261102

Chemical Property of Calcium picrate

Chemical Property:

• PSA: 321.04000
• LogP: 6.24920
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 0
• Exact Mass: 495.9411397
• Heavy Atom Count: 33
• Complexity: 292

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].[Ca+2]

Technology Process of Calcium picrate

There total 2 articles about Calcium picrate 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:

2,4,6-Trinitrophenol (88-89-1) → calcium picrate (16824-78-5)

Guidance literature:

With calcium carbonate; In water; at 80 - 90 ℃;

DOI:10.1016/j.tet.2008.11.005

Reference yield:

C48H52FN5O6*2C6H2N3O7(1-)*Ca(2+) → calcium picrate (16824-78-5) + 4,7,13,19-Tetrabenzyl-16-(4-fluoro-phenyl)-1,10-dioxa-4,7,13,16,19-pentaaza-cyclohenicosane-3,8,12,20-tetraone (133761-15-6)

Guidance literature:

In tetrahydrofuran; Equilibrium constant;

Reference yield:

2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin (14098-44-3) + calcium picrate (16824-78-5) + 2,4,6-Trinitrophenol (88-89-1) → 2C14H20O5*2C6H2N3O7(1-)*Ca(2+)

Guidance literature:

With calcium chloride; In ethanol;

upstream raw materials:

2,4,6-Trinitrophenol

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