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Substance Name: Benzene, 1-isocyanato-4-nitro-
RN: 100-28-7
InChIKey: GFNKTLQTQSALEJ-UHFFFAOYSA-N

Molecular Formula

  • C7-H4-N2-O3

Molecular Weight

  • 164.12
 
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Names and Synonyms

Synonyms

  • 1-Isocyanato-4-nitrobenzene
  • 4-Nitrophenyl isocyanate
  • AI3-28253
  • EINECS 202-836-3
  • Isocyanic acid, p-nitrophenyl ester
  • NSC 9800
  • p-Nitrophenyl isocyanate
  • p-Nitrophenylisocyanate

Systematic Names

  • 4-Nitrophenyl isocyanate
  • Benzene, 1-isocyanato-4-nitro-
  • Isocyanic acid, p-nitrophenyl ester (8CI)

Registry Numbers

CAS Registry Number

  • 100-28-7

System Generated Number

  • 0000100287

Structure Descriptors

InChI

1S/C7H4N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-4H

InChIKey

GFNKTLQTQSALEJ-UHFFFAOYSA-N

Smiles

c1(ccc(cc1)N=C=O)[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin 10mL/kg (10mL/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" National Technical Information Service. Vol. OTS0528342,
rat LD50 intraperitoneal 100mg/kg (100mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: ATAXIA
National Technical Information Service. Vol. OTS0528342,
rat LD50 oral 1600mg/kg (1600mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: ATAXIA
National Technical Information Service. Vol. OTS0528342,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 57 deg C   EXP
log P (octanol-water) 2.990 (none)   EST
Atmospheric OH Rate Constant 1.87E-13 cm3/molecule-sec 25 EST

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