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Molecule
1,1-Diphenyl-2-Picrylhydrazine
CAS: 1707-75-1 · C18H13N5O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1707-75-1
- Molecular Formula
- C18H13N5O6
- Molecular Mass
- 395.33 g/mol
Identifiers
CAS Registry Number
1707-75-1
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(NN(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChI Key
WCBPJVKVIMMEQC-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1-Diphenyl-2-Picrylhydrazine Systematic Name
- Hydrazine, 1,1-diphenyl-2-(2,4,6-trinitrophenyl)- Synonym
- Hydrazine, 1,1-diphenyl-2-picryl- Synonym
- 1,1-Diphenyl-2-(2,4,6-trinitrophenyl)hydrazine Synonym
- Diphenylpicrylhydrazine Synonym
- 1,1-Diphenyl-2-picrylhydrazine Synonym
- α,α-Diphenyl-β-picrylhydrazine Synonym
- 2,2-Diphenyl-1-picrylhydrazine Synonym
- 2,2-Diphenyl-1-(2,4,6-trinitrophenyl)hydrazine Synonym
- NSC 12563 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 395.33 g/mol | CAS Common Chemistry |
| 395.33100000000013 g/mol | RDKit | |
| 395.331 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 |
| 4.5764 | RDKit | |
| Molar Refractivity | 105.05090000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 395.086583136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 395.33 g/mol. Edit any field — others recompute live.
