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Substance Name: Thiocyanic acid, (p-nitrobenzyl) ester
RN: 13287-49-5
InChIKey: NUMYTLIHYKESKM-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C8-H6-N2-O2-S

Molecular Weight

  • 194.213
 
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Names and Synonyms

Synonyms

  • 4-Nitrobenzyl thiocyanate
  • 4-Nitrobenzylthiocyanate
  • EINECS 236-299-1
  • NSC 56364
  • p-Nitrobenzyl thiocyanate
  • Thiocyanic acid, (p-nitrobenzyl) ester
  • Thiocyanic acid, 4-nitrobenzyl ester

Systematic Names

  • p-Nitrobenzyl thiocyanate
  • Thiocyanic acid, (4-nitrophenyl)methyl ester
  • Thiocyanic acid, (4-nitrophenyl)methyl ester (9CI)
  • Thiocyanic acid, (p-nitrobenzyl) ester

Registry Numbers

CAS Registry Number

  • 13287-49-5

System Generated Number

  • 0013287495

Structure Descriptors

InChI

1S/C8H6N2O2S/c9-6-13-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2

InChIKey

NUMYTLIHYKESKM-UHFFFAOYSA-N

Smiles

[N+](c1ccc(cc1)CSC#N)([O-])=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 19mg/kg (19mg/kg)   Pesticide Biochemistry and Physiology. Vol. 2, Pg. 95, 1972.
mouse LD50 intravenous 18mg/kg (18mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04706,
rat LDLo intraperitoneal 20mg/kg (20mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 16, Pg. 870, 1966.