3,4,5-Trinitrotoluene

CAS Registry Number®

603-15-6

CAS Name

3,4,5-Trinitrotoluene

Molecular Formula

C7H5N3O6

Molecular Mass

227.13

Cite this Page

3,4,5-Trinitrotoluene.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=603-15-6 (retrieved 2024-11-21) (CAS RN: 603-15-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    137.5 °C

Source(s)

Other Names and Identifiers

InChI

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

InChIKey

InChIKey=MRVQHWLGKAVHRB-UHFFFAOYSA-N

SMILES

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

Canonical SMILES

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

Other Names for this Substance

  • Benzene, 5-methyl-1,2,3-trinitro-
  • Toluene, 3,4,5-trinitro-
  • 5-Methyl-1,2,3-trinitrobenzene
  • 3,4,5-Trinitrotoluene

CAS INSIGHTSTM
Targeted protein degrader structure, illustration