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2,4-Dinitroresorcinol
CAS: 519-44-8 | C6H4N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
519-44-8
Molecular Formula:
C6H4N2O6
Molecular Mass:
200.11 g/mol
Names and Synonyms:
2,4-Dinitroresorcinol
1,3-Benzenediol, 2,4-dinitro-
Resorcinol, 2,4-dinitro-
2,4-Dinitro-1,3-benzenediol
2,4-Dinitroresorcinol
Dinitroresorcinol
3-Hydroxy-2,4-dinitrophenol
2,4-Dinitroresorcin
NSC 243680
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1O
InChI:
InChI=1S/C6H4N2O6/c9-4-2-1-3(7(11)12)6(10)5(4)8(13)14/h1-2,9-10H
Key Properties
Melting Point
147.5 °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 | 200.11 g/mol | CAS Common Chemistry |
| 200.10599999999997 g/mol | RDKit | |
| 200.006935848 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 |
| LogP | 0.9141999999999997 | RDKit |
| Molar Refractivity | 43.08040000000001 | RDKit |
