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2,7-Dinitrofluorene
CAS: 5405-53-8 | C13H8N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5405-53-8
Molecular Formula:
C13H8N2O4
Molecular Mass:
256.22 g/mol
Names and Synonyms:
2,7-Dinitrofluorene
9H-Fluorene, 2,7-dinitro-
Fluorene, 2,7-dinitro-
2,7-Dinitro-9H-fluorene
2,7-Dinitrofluorene
NSC 5180
Identifiers:
SMILES:
O=[N+]([O-])c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
InChI:
InChI=1S/C13H8N2O4/c16-14(17)10-1-3-12-8(6-10)5-9-7-11(15(18)19)2-4-13(9)12/h1-4,6-7H,5H2
Key Properties
Melting Point
334 °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 | 256.22 g/mol | CAS Common Chemistry |
| 256.217 g/mol | RDKit | |
| 256.048406736 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=2C3=CC=C(C=C3CC2C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H8N2O4/c16-14(17)10-1-3-12-8(6-10)5-9-7-11(15(18)19)2-4-13(9)12/h1-4,6-7H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IHZCVUBSTYOFSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 334 °C | CAS Common Chemistry |
| Name | 2,7-Dinitrofluorene | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 3.074200000000001 | RDKit |
| Molar Refractivity | 67.99280000000002 | RDKit |
