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Substance Name: 1,3,5-Trinitrobenzene
RN: 99-35-4
UNII: 2H75703R1X
InChIKey: UATJOMSPNYCXIX-UHFFFAOYSA-N

Molecular Formula

  • C6-H3-N3-O6

Molecular Weight

  • 213.105
 

Classification Codes

Classification Codes

  • Mutation Data
  • Skin / Eye Irritant
  • TSCA Flag S (Substance is Identified in a Final Significant New Use Rule)

Superlist Classification Codes

  • 2007 CERCLA Priority List, Rank: 103
  • 2011 CERCLA Priority List, Rank: 106
  • Reportable Quantity (RQ) = 10 lb
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Names and Synonyms

Name of Substance

  • 1,3,5-Trinitrobenzene
  • sym-Trinitrobenzene

Synonyms

  • 1,3,5-Trinitrobenzene
  • AI3-08924
  • Benzene, 1,3,5-trinitro-
  • Benzene, trinitro- (wet)
  • Benzite
  • CCRIS 3093
  • EINECS 202-752-7
  • HSDB 6005
  • NSC 36931
  • RCRA waste number U234
  • s-Trinitrobenzene
  • symmetric Trinitrobenzene
  • syn-Trinitrobenzene
  • TNB
  • Trinitrobenzeen
  • Trinitrobenzeen [Dutch]
  • Trinitrobenzene
  • Trinitrobenzol
  • Trinitrobenzol [German]
  • UNII-2H75703R1X

Systematic Names

  • 1,3,5-Trinitrobenzene
  • Benzene, 1,3,5-trinitro-

Superlist Names

  • 1,3,5-Trinitrobenzene
  • Benzene, 1,3,5-trinitro-
  • RCRA waste no. U234
  • Trinitrobenzene
  • Trinitrobenzene, dry or wetted with < 30% water, by mass
  • Trinitrobenzene, dry or wetted with <30% water, by mass
  • Trinitrobenzene, dry or wetted with <30% water, by mass [UN0214] [Explosive 1.1D]
  • Trinitrobenzene, wetted with not <30% water, by mass
  • Trinitrobenzene, wetted with not <30% water, by mass [UN1354] [Flammable solid]
  • UN0214
  • UN1354

Registry Numbers

CAS Registry Number

  • 99-35-4

FDA UNII

  • 2H75703R1X

Other Registry Number

  • 856948-61-3

System Generated Number

  • 0000099354

Structure Descriptors

InChI

1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H

InChIKey

UATJOMSPNYCXIX-UHFFFAOYSA-N

Smiles

c1(cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 730mg/kg (730mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BRAIN AND COVERINGS: OTHER DEGENERATIVE CHANGES

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 42(10), Pg. 17, 1977.
mouse LD50 intravenous 32mg/kg (32mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00192,
mouse LD50 oral 572mg/kg (572mg/kg)   Toxicology of New Industrial Chemical Substances. English translation of TPKVAL. Vol. 13, Pg. 132, 1973.
rabbit LD skin > 2gm/kg (2000mg/kg)   Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 169, 1992.
rat LD50 oral 275mg/kg (275mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: REGIDITY

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 169, 1992.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 121.5 deg C   EXP
Boiling Point 315 deg C   EXP
log P (octanol-water) 1.18 (none)   EXP
Water Solubility 278 mg/L 15 EXP
Henry's Law Constant 3.31E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.30E-15 cm3/molecule-sec 25 EST

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