N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine

Base Information

• Chemical Name: N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine
• CAS No.: 78857-86-0
• Molecular Formula: C21H22 F3 N3 O9
• Molecular Weight: 517.41
• Hs Code.: 2932990090
• DSSTox Substance ID: DTXSID60371864
• Wikidata: Q82159363
• Mol file: 78857-86-0.mol

Synonyms:78857-86-0;4'-(2'',4''-Dinitro-6''-trifluoromethylphenyl)-aminobenzo-15-crown-5;N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine;4'-(2,4-Dinitro-6-trifluoromethylphenyl)-aminobenzo-15-crown-5;SBB017848;DTXSID60371864;4'-(2",4"-Dinitro-6"-trifluoromethylphenyl)-aminobenzo-15-crown-5;MFCD00060712;AKOS017345230;FT-0617336;A839513;N-(2,4-dinitro-6-(trifluoromethyl)phenyl)-2,3,5,6,8,9,11,12-octahydrobenzo[b][1,4,7,10,13]pentaoxacyclopentadecin-15-amine

Chemical Property of N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine

Chemical Property:

• Vapor Pressure: 4.76E-13mmHg at 25°C
• Melting Point: 171 °C
• Refractive Index: 1.537
• Boiling Point: 571°C at 760 mmHg
• Flash Point: 299.1°C
• PSA: 149.82000
• Density: 1.382g/cm³
• LogP: 5.20580
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 2
• Exact Mass: 517.13081377
• Heavy Atom Count: 36
• Complexity: 707

Purity/Quality:

97% ^*data from raw suppliers

4'-(2,4-Dinitro-6-trifluoromethylphenyl)-aminobenzo-15-crown-5 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COCCOC2=C(C=C(C=C2)NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)OCCOCCO1