chempirical

Tnt

C7H5N3O6CAS 118-96-7227.13 g/mol

Open in Covalent MOL file
N+OO−N+OO−N+OO−
Nitro

Properties

Molecular formula
C7H5N3O6
Molar mass
227.13 g/mol
Exact mass
227.0178 Da
Density
1.654 g/mL (at 20 °C)
Melting point
80.1 °C
Boiling point
335–340 °C
logP
1.72Crippen estimate
Polar surface area
129.4 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
3

Identifiers

CAS number
118-96-7
SMILES
Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey
SPSSULHKWOKEEL-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

18 names · show all
  • Benzene, 2-methyl-1,3,5-trinitro-
  • Toluene, 2,4,6-trinitro-
  • 2-Methyl-1,3,5-trinitrobenzene
  • Tolite
  • Sym-Trinitrotoluene
  • Trinitrotoluene
  • Sym-Trinitrotoluol
  • Trotyl
  • α-TNT
  • 2,4,6-Trinitrotoluene
  • Tritol
  • Tolit
  • Trotyl oil
  • 1-Methyl-2,4,6-trinitrobenzene
  • Tritol (explosive)
  • Gradetol
  • 4-Methyl-1,3,5-trinitrobenzene
  • NSC 36949

Work with Tnt

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Amino-4,6-dinitrotoluene35572-78-273 % similar 4-Amino-2,6-dinitrotoluene19406-51-066 % similar Dinitolmide148-01-663 % similar 2-Methyl-3,5-dinitrobenzoic acid28169-46-263 % similar 1,3,6,8-Tetranitronaphthalene28995-89-361 % similar 2,6-Dinitrotoluene606-20-261 % similar Hexanitrodiphenylamine131-73-759 % similar 2,4,6-Trinitroaniline489-98-559 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia