1,3,5-Trinitrobenzene
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
- Water solubility
- 278 mg/L (15 °C)
- logP
- 1.41Crippen estimate
- Polar surface area
- 129.4 Ų
- H-bond donors / acceptors
- 0 / 6
- Rotatable bonds
- 3
Hazards
Danger
- H201 (Deleted) Explosive; mass explosion hazardExplosives
- H300 Fatal if swallowedAcute toxicity, oral
- H310 Fatal in contact with skinAcute toxicity, dermal
- H330 Fatal if inhaledAcute toxicity, inhalation
- H373 ** May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
- H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
- H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard
Harmonised EU classification (CLP Annex VI, index 609-005-00-8), via PubChem.
Precautionary statements
P210, P230, P240, P250, P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P370+P380, P372, P373, P391, P401, P403+P233, P405, P501
Identifiers
CAS number
99-35-4SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1InChIKey
UATJOMSPNYCXIX-UHFFFAOYSA-NInChI
InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3HWeigh it out
Type any one amount. The others follow from the molar mass and density.
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-Iodo-3,5-dinitrobenzene6276-04-671 % similar
1,3-Dinitrobenzene99-65-070 % similar
1,4-Dinitrobenzene100-25-467 % similar
3,5-Dinitrobenzaldehyde14193-18-165 % similar
1,3-Difluoro-5-nitrobenzene2265-94-364 % similar
3,5-Dichloronitrobenzene618-62-264 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.