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2,4-Dinitrophenol
CAS: 51-28-5 | C6H4N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51-28-5
Molecular Formula:
C6H4N2O5
Molecular Mass:
184.11 g/mol
Names and Synonyms:
2,4-Dinitrophenol
Phenol, 2,4-dinitro-
2,4-Dinitrophenol
Aldifen
α-Dinitrophenol
DNP
2,4-DNP
Fenoxyl Carbon N
Nitrophene
Nitrophen
Phenol, α-dinitro-
1-Hydroxy-2,4-dinitrobenzene
Dinitrophenol
Dinofan
NSC 1532
1,3-Dinitro-4-hydroxybenzene
2-Nitro-4-nitrophenol
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
InChI:
InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
Key Properties
Boiling Point
158 °C
CAS Common Chemistry
Melting Point
112-114 °C
CAS Common Chemistry
Density
1.68 g/cm³
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 | |
| Density | 1.68 g/cm³ | CAS Common Chemistry |
| 1.683 g/cm3 @ Temp: 24 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4-Dinitrophenol | CAS Common Chemistry |
| Boiling Point | 158 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(O)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=UFBJCMHMOXMLKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-114 °C | CAS Common Chemistry |
| Name | 2,4-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 | 106.51000000000002 Ų | RDKit |
| LogP | 1.2086 | RDKit |
| Molar Refractivity | 41.41560000000001 | RDKit |
