2,3,6-Trinitrotoluene

CAS Registry Number®

18292-97-2

CAS Name

2,3,6-Trinitrotoluene

Molecular Formula

C7H5N3O6

Molecular Mass

227.13

Cite this Page

2,3,6-Trinitrotoluene.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=18292-97-2 (retrieved 2024-11-23) (CAS RN: 18292-97-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    111.5-112.5 °C

Source(s)

  • (1) Denotes property values from the ZIC/VINITI data file provided by InfoChem.

Other Names and Identifiers

InChI

InChI=1S/C7H5N3O6/c1-4-5(8(11)12)2-3-6(9(13)14)7(4)10(15)16/h2-3H,1H3

InChIKey

InChIKey=LFCALAUEQXYQIV-UHFFFAOYSA-N

SMILES

N(=O)(=O)C1=C(N(=O)=O)C=CC(N(=O)=O)=C1C

Canonical SMILES

O=N(=O)C1=CC=C(C(=C1N(=O)=O)C)N(=O)=O

Other Names for this Substance

  • Benzene, 2-methyl-1,3,4-trinitro-
  • Toluene, 2,3,6-trinitro-
  • Benzene, 1-methyl-2,3,6-trinitro-
  • 2-Methyl-1,3,4-trinitrobenzene
  • 2,3,6-Trinitrotoluene

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