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Molecule
Ethanal-2,4-Dinitrophenylhydrazone
CAS: 1019-57-4 · C8H8N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1019-57-4
- Molecular Formula
- C8H8N4O4
- Molecular Mass
- 224.18 g/mol
Identifiers
CAS Registry Number
1019-57-4
SMILES
CC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
ONBOQRNOMHHDFB-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N4O4/c1-2-9-10-7-4-3-6(11(13)14)5-8(7)12(15)16/h2-5,10H,1H3
Names and Synonyms
- Ethanal-2,4-Dinitrophenylhydrazone Systematic Name
- Acetaldehyde, 2-(2,4-dinitrophenyl)hydrazone Synonym
- Acetaldehyde, (2,4-dinitrophenyl)hydrazone Synonym
- Ethanal-2,4-dinitrophenylhydrazone Synonym
- NSC 403216 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.18 g/mol | CAS Common Chemistry |
| 224.176 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(NN=CC)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N4O4/c1-2-9-10-7-4-3-6(11(13)14)5-8(7)12(15)16/h2-5,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ONBOQRNOMHHDFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147 °C | CAS Common Chemistry |
| Name | Ethanal-2,4-dinitrophenylhydrazone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 110.67000000000002 Ų | RDKit |
| 110.67 Ų | RDKit | |
| 100.99 Ų | chempirical lib | |
| LogP | 1.9205999999999996 | RDKit |
| 1.9206 | RDKit | |
| Molar Refractivity | 57.53950000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 224.054554736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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.
External Resources
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MW = 224.18 g/mol. Edit any field — others recompute live.
