4-(4-chlorophenyl)-...

4-(4-chlorophenyl)-1,1-dimethyl-2,4-diaza-1-azoniacyclopentane-3,5-dione CAS NO.54132-93-3

4-(4-chlorophenyl)-1,1-dimethyl-2,4-diaza-1-azoniacyclopentane-3,5-dione CAS NO.54132-93-3

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  • Purity: 99%
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4-(4-chlorophenyl)-1,1-dimethyl-2,4-diaza-1-azoniacyclopentane-3,5-dione 54132-93-3 98%

Quick Details

  • Appearance:Solid
  • Application:Organic Chemicals
  • PackAge:as requested
  • ProductionCapacity:100|Kilogram|Month
  • Storage:room temperature
  • Transportation:as requested

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Details:

【Name】
4-(4-chlorophenyl)-1,1-dimethyl-3,5-dioxo-1,2,4-triazolidin-1-ium
【Iupac name】
4-(4-chlorophenyl)-1,1-dimethyl-5-oxo-1,2,4-triazol-1-ium-3-olate
【CAS Registry number】
54132-93-3
【Synonyms】
NSC249312
NSC-249312
54132-93-3
【Molecular Formula】
C10H11ClN3O2 (Products with the same molecular formula)
【Molecular Weight】
240.6657
【Inchi】
InChI=1/C10H10ClN3O2/c1-14(2)10(16)13(9(15)12-14)8-5-3-7(11)4-6-8/h3-6H,1-2H3/p+1
【Canonical SMILES】
C[N+]1(C(=O)N(C(=N1)[O-])C2=CC=C(C=C2)Cl)C
Chemical and Physical Properties
【Density】
g/cm3
【Boiling Point】
°Cat760mmHg
【Flash Point】
°C
【Computed Properties】
Molecular Weight:239.6583 [g/mol]
Molecular Formula:C10H10ClN3O2
XLogP3-AA:2.8
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:1
Exact Mass:239.046154
MonoIsotopic Mass:239.046154
Topological Polar Surface Area:55.7
Heavy Atom Count:16
Formal Charge:0
Complexity:335
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:1.4
Conformer Sampling RMSD:0.6
CID Conformer Count:2

 

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