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Molecule
2,7-Dinitrofluorene
CAS: 5405-53-8 · C13H8N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5405-53-8
- Molecular Formula
- C13H8N2O4
- Molecular Mass
- 256.22 g/mol
Identifiers
CAS Registry Number
5405-53-8
SMILES
O=[N+]([O-])c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
InChI Key
IHZCVUBSTYOFSJ-UHFFFAOYSA-N
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
Names and Synonyms
- 2,7-Dinitrofluorene Systematic Name
- 9H-Fluorene, 2,7-dinitro- Synonym
- Fluorene, 2,7-dinitro- Synonym
- 2,7-Dinitro-9H-fluorene Synonym
- 2,7-Dinitrofluorene Synonym
- NSC 5180 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.22 g/mol | CAS Common Chemistry |
| 256.217 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 |
| 3.0742 | RDKit | |
| Molar Refractivity | 67.99280000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 256.048406736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 256.22 g/mol. Edit any field — others recompute live.
