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Molecule
Tetranitromethane
CAS: 509-14-8 · CN4O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 509-14-8
- Molecular Formula
- CN4O8
- Molecular Mass
- 196.03 g/mol
Identifiers
CAS Registry Number
509-14-8
SMILES
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI Key
NYTOUQBROMCLBJ-UHFFFAOYSA-N
InChI
InChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13
Names and Synonyms
- Tetranitromethane Synonym
- Methane, tetranitro- Synonym
- Tetranitromethane Synonym
- TNM Synonym
- NSC 16146 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.03 g/mol | CAS Common Chemistry |
| 196.031 g/mol | RDKit | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.6229 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetranitromethane | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C(N(=O)=O)(N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13 | CAS Common Chemistry |
| InChI Key | InChIKey=NYTOUQBROMCLBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 13.8 °C | CAS Common Chemistry |
| Name | Tetranitromethane | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 172.56 Ų | RDKit |
| LogP | -1.2954999999999997 | RDKit |
| -1.2955 | RDKit | |
| Molar Refractivity | 30.708600000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 195.97161296000002 g/mol | RDKit |
| Boiling Point | 0 °C @ 1.9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 196.03 g/mol; density = 1.620 g/mL. Edit any field — others recompute live.
