3,4-Dinitrotoluene
Properties
- Molecular formula
- C7H6N2O4
- Molar mass
- 182.13 g/mol
- Exact mass
- 182.0328 Da
- Density
- 1.2594 g/mL (at 111 °C)
- Melting point
- 58.3 °C
- Boiling point
- 284 °C
- Flash point
- 206.7 °C (closed cup)
- Water solubility
- 179 mg/L (25 °C)
- logP
- 1.81Crippen estimate
- Polar surface area
- 86.3 Ų
- H-bond donors / acceptors
- 0 / 4
- Rotatable bonds
- 2
Hazards
Danger
- H301 Toxic if swallowedAcute toxicity, oral
- H311 Toxic in contact with skinAcute toxicity, dermal
- H331 Toxic if inhaledAcute toxicity, inhalation
- H341 Suspected of causing genetic defectsGerm cell mutagenicity
- H350 May cause cancerCarcinogenicity
- H361f *** Suspected of damaging fertilityReproductive toxicity
- 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 609-051-00-9), via PubChem.
Precautionary statements
P203, P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P318, P319, P321, P330, P361+P364, P391, P403+P233, P405, P501
Identifiers
CAS number
610-39-9SMILES
Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1InChIKey
INYDMNPNDHRJQJ-UHFFFAOYSA-NInChI
InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
7 names
- Benzene, 4-methyl-1,2-dinitro-
- Toluene, 3,4-dinitro-
- 4-Methyl-1,2-dinitrobenzene
- 3,4-DNT
- 1-Methyl-3,4-dinitrobenzene
- 5-Methyl-1,2-dinitrobenzene
- NSC 52216
Work with 3,4-Dinitrotoluene
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
1,4-Dimethyl-2-nitrobenzene89-58-772 % similar
4-Nitro-m-xylene89-87-272 % similar
2-Chloro-4-methyl-1-nitrobenzene38939-88-770 % similar
4-Methyl-2-nitrophenol119-33-568 % similar
4-Fluoro-3-nitrotoluene446-11-768 % similar
2-Fluoro-4-methyl-1-nitrobenzene446-34-468 % similar
1-Bromo-4-methyl-2-nitrobenzene5326-34-168 % similar
4-Iodo-3-nitrotoluene5326-39-668 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.