chempirical

1,3,5-Trinitrobenzene

C6H3N3O6CAS 99-35-4213.10 g/mol

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

Properties

Molecular formula
C6H3N3O6
Molar mass
213.10 g/mol
Exact mass
213.0022 Da
Density
1.76 g/mL (at 20 °C)
Melting point
122.5 °C
Boiling point
315 °C
logP
1.41Crippen estimate
Polar surface area
129.4 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
3

Identifiers

CAS number
99-35-4
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey
UATJOMSPNYCXIX-UHFFFAOYSA-N
InChI
InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H

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Names and synonyms

8 names
  • Benzene, 1,3,5-trinitro-
  • s-Trinitrobenzene
  • 2,4,6-Trinitrobenzene
  • Trinitrobenzene
  • TNB
  • Sym-Trinitrobenzene
  • TNB (nitro compound)
  • NSC 36931

Reactions

Work with 1,3,5-Trinitrobenzene

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

1-Bromo-3,5-dinitrobenzene18242-39-271 % similar 3,5-Dinitroaniline618-87-171 % similar 1,3-Dinitrobenzene99-65-070 % similar 1,4-Dinitrobenzene100-25-467 % similar 1,3-Difluoro-5-nitrobenzene2265-94-364 % similar 3,5-Dichloronitrobenzene618-62-264 % similar 1,3-Dimethyl-5-nitrobenzene99-12-764 % similar 3,5-Dinitrobenzotrifluoride401-99-063 % similar

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

Elsewhere

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