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3,4-Dinitrotoluene
CAS: 610-39-9 | C7H6N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
610-39-9
Molecular Formula:
C7H6N2O4
Molecular Mass:
182.14 g/mol
Names and Synonyms:
3,4-Dinitrotoluene
Benzene, 4-methyl-1,2-dinitro-
Toluene, 3,4-dinitro-
4-Methyl-1,2-dinitrobenzene
3,4-Dinitrotoluene
3,4-DNT
1-Methyl-3,4-dinitrobenzene
5-Methyl-1,2-dinitrobenzene
NSC 52216
Identifiers:
SMILES:
Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3
Key Properties
Boiling Point
284 °C
CAS Common Chemistry
Melting Point
58.3 °C
CAS Common Chemistry
Density
1.26 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.14 g/mol | CAS Common Chemistry |
| 182.135 g/mol | RDKit | |
| 182.032756672 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2594 g/cm3 @ Temp: 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 |
| Molar Refractivity | 44.48780000000002 | RDKit |
