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Tetryl
CAS: 479-45-8 | C7H5N5O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
479-45-8
Molecular Formula:
C7H5N5O8
Molecular Mass:
287.14 g/mol
Names and Synonyms:
Tetryl
Benzenamine, N-methyl-N,2,4,6-tetranitro-
Aniline, N-methyl-N,2,4,6-tetranitro-
N-Methyl-N,2,4,6-tetranitrobenzenamine
CE
Picrylmethylnitramine
Picrylnitromethylamine
Tetralite
Tetryl
2,4,6-Tetryl
2,4,6-Trinitrophenyl-N-methylnitramine
2,4,6-Trinitrophenylmethylnitroamine
N-Picryl-N-methylnitramine
N-Methyl-N-picrylnitramine
Nitramine
Tetralit
Tetril
2,4,6,N-Tetranitro-N-methylaniline
Nitramine (indicator)
2,4,6-Trinitro-N-methyl-N-nitroaniline
NSC 2166
N-Methyl-N,2,4,6-tetranitroaniline
1-(Methylnitramino)-2,4,6-trinitrobenzene
Identifiers:
SMILES:
CN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3
Key Properties
Melting Point
130-132 °C
CAS Common Chemistry
Density
1.57 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 | 287.14 g/mol | CAS Common Chemistry |
| 287.144 g/mol | RDKit | |
| 287.01381212 g/mol | RDKit | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.57 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetryl | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)N(N(=O)=O)C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AGUIVNYEYSCPNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-132 °C | CAS Common Chemistry |
| Name | Tetryl | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 175.79999999999998 Ų | RDKit |
| LogP | 1.0390999999999997 | RDKit |
| Molar Refractivity | 61.8026 | RDKit |
