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Substance Name: 2,4-Dinitrothiocyanatobenzene
RN: 1594-56-5
UNII: I0559FK639
InChIKey: XQDQRCRASHAZBA-UHFFFAOYSA-N

Classification Codes

  • Agricultural Chemical
  • Drug / Therapeutic Agent
  • Fungicide, Bactericide, Wood Preservative
  • Mutation Data
  • Out-Dated Pesticide

Molecular Formula

  • C7-H3-N3-O4-S

Molecular Weight

  • 225.184
 
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Names and Synonyms

Name of Substance

  • 2,4-Dinitrothiocyanatobenzene

Synonyms

  • 2,4-Dinitro-1-thiocyanobenzene
  • 2,4-Dinitro-rhodanbenzol
  • 2,4-Dinitro-rhodanbenzol [German]
  • 2,4-Dinitrofenylthiokyanat
  • 2,4-Dinitrofenylthiokyanat [Czech]
  • 2,4-Dinitrophenyl thiocyanate
  • 2,4-Dinitrothiocyanatebenzene
  • 2,4-Dinitrothiocyanatobenzene
  • 2,4-Dinitrothiocyanobenzene
  • 2317-W
  • 4-06-00-01760 (Beilstein Handbook Reference)
  • AI3-18662
  • BRN 1983292
  • Caswell No. 392C
  • CCRIS 3142
  • DNRB
  • DNTB
  • EINECS 216-477-5
  • EPA Pesticide Chemical Code 392400
  • Gryzbol
  • Grzybol
  • NBT (pesticide)
  • Nirit
  • Nirit Supra
  • Nitrite
  • NSC 540
  • RDNB
  • Rhodandinitrobenzol
  • Rodatox 60
  • Tri-Rodazene
  • Trirodazeen
  • UNII-I0559FK639

Systematic Names

  • 2,4-Dinitrophenyl thiocyanate
  • 2,4-Dinitrophenylthiocyanate
  • Thiocyanic acid, 2,4-dinitrophenyl ester

Registry Numbers

CAS Registry Number

  • 1594-56-5

FDA UNII

  • I0559FK639

System Generated Number

  • 0001594565

Structure Descriptors

InChI

1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H

InChIKey

XQDQRCRASHAZBA-UHFFFAOYSA-N

Smiles

c1(c(ccc(c1)[N+](=O)[O-])SC#N)[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 1650mg/kg (1650mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 62, 1982.
mammal (species unspecified) LD50 unreported 500mg/kg (500mg/kg)   "Chemistry of Pesticides," Melnikov, N.N., New York, Springer-Verlag New York, Inc., 1971Vol. -, Pg. 259, 1971.
mouse LD50 intraperitoneal 51mg/kg (51mg/kg)   Pesticide Biochemistry and Physiology. Vol. 2, Pg. 95, 1972.
mouse LD50 oral 2750mg/kg (2750mg/kg)   Farm Chemicals Handbook. Vol. -, Pg. C220, 1991.
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 34, 1953.
rat LDLo intraperitoneal 30mg/kg (30mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 16, Pg. 870, 1966.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.040 (none)   EST
Water Solubility 240 mg/L 25 EST
Vapor Pressure 8.88E-07 mm Hg 25 EST
Henry's Law Constant 1.36E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.41E-14 cm3/molecule-sec 25 EST

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