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Molecule
Trinitrofluorenone
CAS: 129-79-3 · C13H5N3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 129-79-3
- Molecular Formula
- C13H5N3O7
- Molecular Mass
- 315.20 g/mol
Identifiers
CAS Registry Number
129-79-3
SMILES
O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChI Key
VHQGURIJMFPBKS-UHFFFAOYSA-N
InChI
InChI=1S/C13H5N3O7/c17-13-9-3-6(14(18)19)1-2-8(9)12-10(13)4-7(15(20)21)5-11(12)16(22)23/h1-5H
Names and Synonyms
- Trinitrofluorenone Synonym
- 9H-Fluoren-9-one, 2,4,7-trinitro- Synonym
- Fluoren-9-one, 2,4,7-trinitro- Synonym
- 2,4,7-Trinitro-9H-fluoren-9-one Synonym
- Trinitrofluorenone Synonym
- 2,4,7-Trinitrofluoren-9-one Synonym
- TNF Synonym
- 2,4,7-Trinitrofluorenone Synonym
- TNF (ketone) Synonym
- 2,4,7-Trinitrofluorone Synonym
- 9-Oxo-2,4,7-trinitrofluorene Synonym
- NSC 12367 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.20 g/mol | CAS Common Chemistry |
| 315.19700000000006 g/mol | RDKit | |
| 315.197 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=C(C=CC2C3=C1C=C(C=C3N(=O)=O)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H5N3O7/c17-13-9-3-6(14(18)19)1-2-8(9)12-10(13)4-7(15(20)21)5-11(12)16(22)23/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=VHQGURIJMFPBKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175.2-176 °C | CAS Common Chemistry |
| Name | Trinitrofluorenone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 146.49 Ų | RDKit |
| 131.97 Ų | chempirical lib | |
| LogP | 2.622600000000001 | RDKit |
| 2.6226 | RDKit | |
| Molar Refractivity | 75.27370000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 315.0127495 g/mol | RDKit |
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 = 315.20 g/mol. Edit any field — others recompute live.
