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Dpph
CAS: 1898-66-4 | C18H12N5O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1898-66-4
Molecular Formula:
C18H12N5O6
Molecular Mass:
394.32 g/mol
Names and Synonyms:
Dpph
Hydrazinyl, 2,2-diphenyl-1-(2,4,6-trinitrophenyl)-
Hydrazyl, 2,2-diphenyl-1-picryl-
Hydrazyl, 2,2-diphenyl-1-(2,4,6-trinitrophenyl)-
2,2-Diphenyl-1-(2,4,6-trinitrophenyl)hydrazinyl
2,2-Diphenyl-1-picrylhydrazyl
Diphenylpicrylhydrazyl
N,N-Diphenyl-N′-picrylhydrazyl
α,α-Diphenyl-β-picrylhydrazyl
1,1-Diphenyl-2-picrylhydrazyl
DPPH
2,2-Diphenylpicrylhydrazyl
1,1-Diphenyl-2-picrylhydrazyl radical
2,2-Diphenyl-1-(2,4,6-trinitrophenyl)hydrazinyl (DPPH radical)
DPPH radical
Di(phenyl)(2,4,6-trinitrophenyl)iminoazanium
2,2-Diphenyl-1-picrylhydrazyl radical
D 4313
Identifiers:
SMILES:
[O][N+]([O-])=C1C=C([N+](=O)[O-])C=C([N+](=O)[O-])C1=NN(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C18H12N5O6/c24-21(25)15-11-16(22(26)27)18(17(12-15)23(28)29)19-20(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H
Key Properties
Melting Point
129 °C (decomp)
CAS Common Chemistry
Density
1.48 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 | 394.32 g/mol | CAS Common Chemistry |
| 394.32300000000004 g/mol | RDKit | |
| 394.07875810400003 g/mol | RDKit | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.484 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/DPPH | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C([N]N(C=2C=CC=CC2)C=3C=CC=CC3)=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C18H12N5O6/c24-21(25)15-11-16(22(26)27)18(17(12-15)23(28)29)19-20(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=HHEAADYXPMHMCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C (decomp) | CAS Common Chemistry |
| Name | DPPH radical | CAS Common Chemistry |
| DPPH | CAS Common Chemistry | |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 147.85000000000002 Ų | RDKit |
| LogP | 2.8123000000000005 | RDKit |
| Molar Refractivity | 101.93369999999999 | RDKit |
