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Molecule
2,4-Dinitroresorcinol
CAS: 519-44-8 · C6H4N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 519-44-8
- Molecular Formula
- C6H4N2O6
- Molecular Mass
- 200.11 g/mol
Identifiers
CAS Registry Number
519-44-8
SMILES
O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1O
InChI Key
LQCKFXAPVKCRRU-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O6/c9-4-2-1-3(7(11)12)6(10)5(4)8(13)14/h1-2,9-10H
Names and Synonyms
- 2,4-Dinitroresorcinol Systematic Name
- 1,3-Benzenediol, 2,4-dinitro- Synonym
- Resorcinol, 2,4-dinitro- Synonym
- 2,4-Dinitro-1,3-benzenediol Synonym
- 2,4-Dinitroresorcinol Synonym
- Dinitroresorcinol Synonym
- 3-Hydroxy-2,4-dinitrophenol Synonym
- 2,4-Dinitroresorcin Synonym
- NSC 243680 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.11 g/mol | CAS Common Chemistry |
| 200.10599999999997 g/mol | RDKit | |
| 200.106 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(O)C(=C1O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O6/c9-4-2-1-3(7(11)12)6(10)5(4)8(13)14/h1-2,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=LQCKFXAPVKCRRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147.5 °C | CAS Common Chemistry |
| Name | 2,4-Dinitroresorcinol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 126.74000000000002 Ų | RDKit |
| 126.74 Ų | RDKit | |
| 117.06 Ų | chempirical lib | |
| LogP | 0.9141999999999997 | RDKit |
| 0.9142 | RDKit | |
| Molar Refractivity | 43.08040000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.006935848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 200.11 g/mol. Edit any field — others recompute live.
