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Molecule
Dpph
CAS: 1898-66-4 · C18H12N5O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1898-66-4
- Molecular Formula
- C18H12N5O6
- Molecular Mass
- 394.32 g/mol
Identifiers
CAS Registry Number
1898-66-4
SMILES
[O][N+]([O-])=C1C=C([N+](=O)[O-])C=C([N+](=O)[O-])C1=NN(c1ccccc1)c1ccccc1
InChI Key
HHEAADYXPMHMCT-UHFFFAOYSA-N
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
Names and Synonyms
- Dpph Common Name
- Hydrazinyl, 2,2-diphenyl-1-(2,4,6-trinitrophenyl)- Synonym
- Hydrazyl, 2,2-diphenyl-1-picryl- Synonym
- Hydrazyl, 2,2-diphenyl-1-(2,4,6-trinitrophenyl)- Synonym
- 2,2-Diphenyl-1-(2,4,6-trinitrophenyl)hydrazinyl Synonym
- 2,2-Diphenyl-1-picrylhydrazyl Synonym
- Diphenylpicrylhydrazyl Synonym
- N,N-Diphenyl-N′-picrylhydrazyl Synonym
- α,α-Diphenyl-β-picrylhydrazyl Synonym
- 1,1-Diphenyl-2-picrylhydrazyl Synonym
- DPPH Synonym
- 2,2-Diphenylpicrylhydrazyl Synonym
- 1,1-Diphenyl-2-picrylhydrazyl radical Synonym
- 2,2-Diphenyl-1-(2,4,6-trinitrophenyl)hydrazinyl (DPPH radical) Synonym
- DPPH radical Synonym
- Di(phenyl)(2,4,6-trinitrophenyl)iminoazanium Synonym
- 2,2-Diphenyl-1-picrylhydrazyl radical Synonym
- D 4313 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.32 g/mol | CAS Common Chemistry |
| 394.32300000000004 g/mol | RDKit | |
| 394.323 g/mol | RDKit | |
| 395.331 g/mol | chempirical lib | |
| 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 |
| 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 |
| 147.85 Ų | RDKit | |
| 133.43 Ų | chempirical lib | |
| LogP | 2.8123000000000005 | RDKit |
| 2.8123 | RDKit | |
| Molar Refractivity | 101.93369999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 394.07875810400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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| Shift (ppm) | DEPT | Assignment |
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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 = 394.32 g/mol; density = 1.480 g/mL. Edit any field — others recompute live.
