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2,3-Dinitrotoluene
CAS: 602-01-7 | C7H6N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
602-01-7
Molecular Formula:
C7H6N2O4
Molecular Mass:
182.14 g/mol
Names and Synonyms:
2,3-Dinitrotoluene
Benzene, 1-methyl-2,3-dinitro-
Toluene, 2,3-dinitro-
1-Methyl-2,3-dinitrobenzene
2,3-Dinitrotoluene
2,3-DNT
2,3-Dinitrotoluol
Identifiers:
SMILES:
Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChI:
InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3
Key Properties
Boiling Point
284 °C
CAS Common Chemistry
Melting Point
59-61 °C
CAS Common Chemistry
Density
1.30 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 | 1.30 g/cm³ | CAS Common Chemistry |
| 1.3 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 284 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DYSXLQBUUOPLBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-61 °C | CAS Common Chemistry |
| Name | 2,3-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 |
