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1,1-Diphenyl-2-Picrylhydrazine
CAS: 1707-75-1 | C18H13N5O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1707-75-1
Molecular Formula:
C18H13N5O6
Molecular Mass:
395.33 g/mol
Names and Synonyms:
1,1-Diphenyl-2-Picrylhydrazine
Hydrazine, 1,1-diphenyl-2-(2,4,6-trinitrophenyl)-
Hydrazine, 1,1-diphenyl-2-picryl-
1,1-Diphenyl-2-(2,4,6-trinitrophenyl)hydrazine
Diphenylpicrylhydrazine
1,1-Diphenyl-2-picrylhydrazine
α,α-Diphenyl-β-picrylhydrazine
2,2-Diphenyl-1-picrylhydrazine
2,2-Diphenyl-1-(2,4,6-trinitrophenyl)hydrazine
NSC 12563
Identifiers:
SMILES:
O=[N+]([O-])c1cc([N+](=O)[O-])c(NN(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChI:
InChI=1S/C18H13N5O6/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/h1-12,19H
Key Properties
Melting Point
172-173 °C (decomp) @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 395.33 g/mol | CAS Common Chemistry |
| 395.33100000000013 g/mol | RDKit | |
| 395.086583136 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C(NN(C=2C=CC=CC2)C=3C=CC=CC3)=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C18H13N5O6/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/h1-12,19H | CAS Common Chemistry |
| InChI Key | InChIKey=WCBPJVKVIMMEQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-173 °C (decomp) @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 1,1-Diphenyl-2-picrylhydrazine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 144.69 Ų | RDKit |
| LogP | 4.576400000000003 | RDKit |
| Molar Refractivity | 105.05090000000003 | RDKit |
