2,3,4-Trinitrotoluene

CAS Registry Number®

602-29-9

CAS Name

2,3,4-Trinitrotoluene

Molecular Formula

C7H5N3O6

Molecular Mass

227.13

Cite this Page

2,3,4-Trinitrotoluene.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=602-29-9 (retrieved 2024-11-22) (CAS RN: 602-29-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Boiling Point (1)

    301 °C

  • Melting Point (1)

    112 °C

Source(s)

  • (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)

Other Names and Identifiers

InChI

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

InChIKey

InChIKey=FPKOPBFLPLFWAD-UHFFFAOYSA-N

SMILES

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

Canonical SMILES

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

Other Names for this Substance

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

CAS INSIGHTSTM
Targeted protein degrader structure, illustration