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2,6-Dinitrotoluene
CAS: 606-20-2 | C7H6N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
606-20-2
Molecular Formula:
C7H6N2O4
Molecular Mass:
182.14 g/mol
Names and Synonyms:
2,6-Dinitrotoluene
Benzene, 2-methyl-1,3-dinitro-
Toluene, 2,6-dinitro-
2-Methyl-1,3-dinitrobenzene
2,6-Dinitrotoluene
2,6-DNT
1-Methyl-2,6-dinitrobenzene
Identifiers:
SMILES:
Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3
Key Properties
Boiling Point
285 °C
CAS Common Chemistry
Melting Point
66 °C
CAS Common Chemistry
Density
1.28 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 |
| 182.13499999999996 g/mol | RDKit | |
| 182.032756672 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.2833 g/cm3 @ Temp: 111 °C | CAS Common Chemistry | |
| Boiling Point | 285 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XTRDKALNCIHHNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66 °C | CAS Common Chemistry |
| Name | 2,6-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 | 1.81142 | RDKit |
| Molar Refractivity | 44.487800000000014 | RDKit |
