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Tnt
CAS: 118-96-7 | C7H5N3O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
118-96-7
Molecular Formula:
C7H5N3O6
Molecular Mass:
227.13 g/mol
Names and Synonyms:
Tnt
Benzene, 2-methyl-1,3,5-trinitro-
Toluene, 2,4,6-trinitro-
2-Methyl-1,3,5-trinitrobenzene
TNT
Tolite
sym-Trinitrotoluene
Trinitrotoluene
sym-Trinitrotoluol
Trotyl
α-TNT
2,4,6-Trinitrotoluene
Tritol
Tolit
Trotyl oil
1-Methyl-2,4,6-trinitrobenzene
Tritol (explosive)
Gradetol
4-Methyl-1,3,5-trinitrobenzene
NSC 36949
Identifiers:
SMILES:
Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:
InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
Key Properties
Boiling Point
335-340 °C
CAS Common Chemistry
Melting Point
80.1 °C
CAS Common Chemistry
Density
1.65 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 | 227.13 g/mol | CAS Common Chemistry |
| 227.13199999999998 g/mol | RDKit | |
| 227.01783488 g/mol | RDKit | |
| Density | 1.65 g/cm³ | CAS Common Chemistry |
| 1.654 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/TNT | CAS Common Chemistry |
| Boiling Point | 335-340 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SPSSULHKWOKEEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80.1 °C | CAS Common Chemistry |
| Name | 2,4,6-Trinitrotoluene | CAS Common Chemistry |
| TNT | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 129.42000000000002 Ų | RDKit |
| LogP | 1.7196200000000001 | RDKit |
| Molar Refractivity | 51.14220000000001 | RDKit |
