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Substance Name: 2-Furaldehyde, 5-nitro-, thiosemicarbazone
RN: 831-71-0
InChIKey: XWUHTDIIQSYUDH-FPYGCLRLSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data

Molecular Formula

  • C6-H6-N4-O3-S

Molecular Weight

  • 214.204
 
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Names and Synonyms

Synonyms

  • 5-Nitro-2-furaldehyde thiosemicarbazone
  • 5-Nitro-2-furfural thiosemicarbazone
  • 5-Nitro-2-furfurylidene thiosemicarbazone
  • 5-Nitrofurfural thiosemicarbazone
  • AI3-62410
  • Benzazon VII
  • Benzazone-VII
  • NSC 6458
  • SHCH-49
  • USAF EA-14

Systematic Names

  • 2-Furaldehyde, 5-nitro-, thiosemicarbazone
  • Hydrazinecarbothioamide, 2-((5-nitro-2-furanyl)methylene)- (9CI)

Registry Numbers

CAS Registry Number

  • 831-71-0

System Generated Number

  • 0000831710

Structure Descriptors

InChI

1S/C6H6N4O3S/c7-6(14)9-8-3-4-1-2-5(13-4)10(11)12/h1-3H,(H3,7,9,14)/b8-3+

InChIKey

XWUHTDIIQSYUDH-FPYGCLRLSA-N

Smiles

c1(oc(\C=N\NC(N)=S)cc1)[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 50mg/kg (50mg/kg)   National Technical Information Service. Vol. AD277-689,
mouse LD50 oral 1500mg/kg (1500mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 39, Pg. 313, 1950.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.64 (none)   EXP
Water Solubility 598 mg/L 25 EST
Vapor Pressure 8.22E-06 mm Hg 25 EST
Henry's Law Constant 1.34E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.79E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.