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3570-93-2

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Basic Information
CAS No.: 3570-93-2
Name: AIDS124927
Article Data: 2
Molecular Structure:
Molecular Structure of 3570-93-2 (AIDS124927)
Formula: C6H9 N3 O3
Molecular Weight: 171.156
Synonyms: 1,2,3-Cyclohexanetrione,trioxime (6CI,7CI,8CI,9CI); NSC 56450; Nicon
Density: 1.606g/cm3
Boiling Point: 343.969°C at 760 mmHg
Flash Point: 161.827°C
Safety: Explodes violently when heated to 155°C. Potentially explosive reaction with sulfinyl chloride. When heated to decomposition it emits toxic fumes of NOx.
PSA: 97.77000
LogP: 0.66090
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Chemistry

Chemistry informtion about 1,2,3-Cyclohexanetrione Trioxime(3570-93-2) is:
IUPAC Name: (NZ)-N-[3-(hydroxyamino)-2-nitrosocyclohex-2-en-1-ylidene]hydroxylamine
Synonyms: 3-(hydroxyamino)-2-nitroso-cyclohex-2-en-1-one oxime Molecular Weight: 171.15396 [g/mol]
Molecular Formula: C6H9N3O3
XLogP3-AA: 0.5
H-Bond Donor: 3
H-Bond Acceptor: 6 
Density: 1.6 g/cm3
Flash Point: 161.8 °C
Enthalpy of Vaporization: 68.09 kJ/mol
Boiling Point: 344 °C at 760 mmHg
Vapour Pressure: 4.34E-06 mmHg at 25°C
Following is the molecular structure of 1,2,3-Cyclohexanetrione Trioxime(3570-93-2) is:

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 unreported 440mg/kg (440mg/kg)   Pharmaceutical Chemistry Journal Vol. 12, Pg. 227, 1978.

Safety Profile

Explodes violently when heated to 155°C. Potentially explosive reaction with sulfinyl chloride. When heated to decomposition it emits toxic fumes of NOx.

Specification

Descriptors Computed from Structure about 1,2,3-Cyclohexanetrione Trioxime(3570-93-2) are:
Canonical SMILES: C1CC(=C(C(=NO)C1)N=O)NO
Isomeric SMILES: C1CC(=C(/C(=N\O)/C1)N=O)NO
InChI: InChI=1S/C6H9N3O3/c10-7-4-2-1-3-5(8-11)6(4)9-12/h7,10-11H,1-3H2/b8-5-
InChIKey: WOFQWNAHGIGDMJ-YVMONPNESA-N