chempirical

3,4-Dinitrotoluene

C7H6N2O4CAS 610-39-9182.13 g/mol

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

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
logP
1.81Crippen estimate
Polar surface area
86.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
610-39-9
SMILES
Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey
INYDMNPNDHRJQJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3

Weigh 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 2-Fluoro-4-methyl-1-nitrobenzene446-34-468 % similar 1-Bromo-4-methyl-2-nitrobenzene5326-34-168 % similar 5-Methyl-2-nitroaniline578-46-168 % similar 5-Methyl-2-nitrophenol700-38-968 % similar

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

Same formula

2,4-Dinitrotoluene121-14-2 5-Amino-2-nitrobenzoic acid13280-60-9 4-Amino-3-nitrobenzoic acid1588-83-6 2-Amino-6-nitrobenzoic acid50573-74-5 2,3-Dinitrotoluene602-01-7 2-Amino-3-nitrobenzoic acid606-18-8 2,6-Dinitrotoluene606-20-2 2-Amino-5-nitrobenzoic acid616-79-5

Elsewhere

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