TNT
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
- Water solubility
- 115 mg/L (23 °C)
- logP
- 1.72Crippen estimate
- Polar surface area
- 129.4 Ų
- H-bond donors / acceptors
- 0 / 6
- Rotatable bonds
- 3
Hazards
Danger
- H201 (Deleted) Explosive; mass explosion hazardExplosives
- H301 Toxic if swallowedAcute toxicity, oral
- H311 Toxic in contact with skinAcute toxicity, dermal
- H331 Toxic if inhaledAcute toxicity, inhalation
- H373 ** May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
- H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard
Harmonised EU classification (CLP Annex VI, index 609-008-00-4), via PubChem.
Precautionary statements
P210, P230, P240, P250, P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P370+P380, P372, P373, P391, P401, P403+P233, P405, P501
Identifiers
CAS number
118-96-7SMILES
Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]InChIKey
SPSSULHKWOKEEL-UHFFFAOYSA-NInChI
InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3Weigh 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
5-Bromo-2-methyl-1,3-dinitrobenzene95192-64-666 % 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
1,3-Dichloro-2-methyl-5-nitrobenzene7149-69-160 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.