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2,6-Dinitrophenol
CAS: 573-56-8 | C6H4N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
573-56-8
Molecular Formula:
C6H4N2O5
Molecular Mass:
184.11 g/mol
Names and Synonyms:
2,6-Dinitrophenol
Phenol, 2,6-dinitro-
2,6-Dinitrophenol
o-Dinitrophenol
Phenol, β-dinitro-
2,6-DNP
β-Dinitrophenol
NSC 6215
Identifiers:
SMILES:
O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
InChI:
InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H
Key Properties
Melting Point
63-64 °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 | 184.11 g/mol | CAS Common Chemistry |
| 184.10699999999997 g/mol | RDKit | |
| 184.012021228 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=JCRIDWXIBSEOEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63-64 °C | CAS Common Chemistry |
| Name | 2,6-Dinitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.51 Ų | RDKit |
| LogP | 1.2086 | RDKit |
| Molar Refractivity | 41.41560000000001 | RDKit |
