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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
Names and Synonyms:
Trinitrofluorenone
9H-Fluoren-9-one, 2,4,7-trinitro-
Fluoren-9-one, 2,4,7-trinitro-
2,4,7-Trinitro-9H-fluoren-9-one
Trinitrofluorenone
2,4,7-Trinitrofluoren-9-one
TNF
2,4,7-Trinitrofluorenone
TNF (ketone)
2,4,7-Trinitrofluorone
9-Oxo-2,4,7-trinitrofluorene
NSC 12367
Identifiers:
SMILES:
O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
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
Key Properties
Melting Point
175.2-176 °C
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 | 315.20 g/mol | CAS Common Chemistry |
| 315.19700000000006 g/mol | RDKit | |
| 315.0127495 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 |
| LogP | 2.622600000000001 | RDKit |
| Molar Refractivity | 75.27370000000002 | RDKit |
