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Molecule
3,4-Dinitrotoluene
CAS: 610-39-9 · C7H6N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 610-39-9
- Molecular Formula
- C7H6N2O4
- Molecular Mass
- 182.14 g/mol
Identifiers
CAS Registry Number
610-39-9
SMILES
Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChI Key
INYDMNPNDHRJQJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3
Names and Synonyms
- 3,4-Dinitrotoluene Systematic Name
- Benzene, 4-methyl-1,2-dinitro- Synonym
- Toluene, 3,4-dinitro- Synonym
- 4-Methyl-1,2-dinitrobenzene Synonym
- 3,4-Dinitrotoluene Synonym
- 3,4-DNT Synonym
- 1-Methyl-3,4-dinitrobenzene Synonym
- 5-Methyl-1,2-dinitrobenzene Synonym
- NSC 52216 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.14 g/mol | CAS Common Chemistry |
| 182.135 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2594 g/cm3 @ 111 °C | CAS Common Chemistry | |
| Boiling Point | 284 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=INYDMNPNDHRJQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58.3 °C | CAS Common Chemistry |
| Name | 3,4-Dinitrotoluene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 1.8114199999999998 | RDKit |
| 1.8114 | RDKit | |
| Molar Refractivity | 44.48780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 182.032756672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 182.14 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2O4.
