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Molecule
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
Identifiers
CAS Registry Number
479-45-8
SMILES
CN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-]
InChI Key
AGUIVNYEYSCPNI-UHFFFAOYSA-N
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
Names and Synonyms
- Tetryl Synonym
- Benzenamine, N-methyl-N,2,4,6-tetranitro- Synonym
- Aniline, N-methyl-N,2,4,6-tetranitro- Synonym
- N-Methyl-N,2,4,6-tetranitrobenzenamine Synonym
- CE Synonym
- Picrylmethylnitramine Synonym
- Picrylnitromethylamine Synonym
- Tetralite Synonym
- Tetryl Synonym
- 2,4,6-Tetryl Synonym
- 2,4,6-Trinitrophenyl-N-methylnitramine Synonym
- 2,4,6-Trinitrophenylmethylnitroamine Synonym
- N-Picryl-N-methylnitramine Synonym
- N-Methyl-N-picrylnitramine Synonym
- Nitramine Synonym
- Tetralit Synonym
- Tetril Synonym
- 2,4,6,N-Tetranitro-N-methylaniline Synonym
- Nitramine (indicator) Synonym
- 2,4,6-Trinitro-N-methyl-N-nitroaniline Synonym
- NSC 2166 Synonym
- N-Methyl-N,2,4,6-tetranitroaniline Synonym
- 1-(Methylnitramino)-2,4,6-trinitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.14 g/mol | CAS Common Chemistry |
| 287.144 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 |
| 175.8 Ų | RDKit | |
| LogP | 1.0390999999999997 | RDKit |
| 1.0391 | RDKit | |
| Molar Refractivity | 61.8026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 287.01381212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 287.14 g/mol; density = 1.570 g/mL. Edit any field — others recompute live.
