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7039-09-0

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Basic Information
CAS No.: 7039-09-0
Name: 4-ketoniridazole
Molecular Structure:
Molecular Structure of 7039-09-0 (4-ketoniridazole)
Formula: C6H4N4O4S
Molecular Weight: 228.188
Synonyms: Hydantoin,1-(5-nitro-2-thiazolyl);4-Ketoniridazole;1-(5-Nitro-thiazol-2-yl)-2,4-dioxo-imidazolidine;1-(5-Nitro-2-thiazolyl)hydantoin;1-(5-nitro-thiazol-2-yl)-imidazolidine-2,4-dione;
Density: 1.789g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits toxic fumes of SOx and NOx.
PSA: 139.85000
LogP: 0.97160
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Chemistry

Molecule structure of 4-Ketoniridazole (CAS NO.7039-09-0):

IUPAC Name: 1-(5-Nitro-1,3-thiazol-2-yl)imidazolidine-2,4-dione 
Molecular Weight: 228.18536 g/mol
Molecular Formula: C6H4N4O4S 
Density: 1.789 g/cm3
Index of Refraction: 1.685
Molar Refractivity: 48.47 cm3
Molar Volume: 127.5 cm3
Polarizability: 19.21×10-24 cm3
Surface Tension: 93.6 dyne/cm
XLogP3-AA: 0.2
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 1
Tautomer Count: 3
Exact Mass: 227.995325
MonoIsotopic Mass: 227.995325
Topological Polar Surface Area: 105
Heavy Atom Count: 15
Complexity: 330
Canonical SMILES: C1C(=O)NC(=O)N1C2=NC=C(S2)[N+](=O)[O-]
InChI: InChI=1S/C6H4N4O4S/c11-3-2-9(5(12)8-3)6-7-1-4(15-6)10(13)14/h1H,2H2,(H,8,11,12)
InChIKey of 4-Ketoniridazole (CAS NO.7039-09-0): CFWSFZFUNZRIFO-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mmo-sat 1 nmol/plate

     ENMUDM    Environmental Mutagenesis. 4 (1982),320.
2.    

ipr-mus LD50:55 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 228 (1984),662.

Safety Profile

Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits toxic fumes of SOx and NOx.

Specification

 4-Ketoniridazole (CAS NO.7039-09-0) is also named as 1-(5-Nitro-2-thiazolyl)hydantoin ; BRN 1081953 ;Hydantoin, 1-(5-nitro-2-thiazolyl)- .