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Molecule
2,4-Dinitrobenzaldehyde
CAS: 528-75-6 · C7H4N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 528-75-6
- Molecular Formula
- C7H4N2O5
- Molecular Mass
- 196.12 g/mol
Identifiers
CAS Registry Number
528-75-6
SMILES
O=Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
ZILXIZUBLXVYPI-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O5/c10-4-5-1-2-6(8(11)12)3-7(5)9(13)14/h1-4H
Names and Synonyms
- 2,4-Dinitrobenzaldehyde Synonym
- Benzaldehyde, 2,4-dinitro- Synonym
- 2,4-Dinitrobenzaldehyde Synonym
- NSC 36948 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.12 g/mol | CAS Common Chemistry |
| 196.118 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O5/c10-4-5-1-2-6(8(11)12)3-7(5)9(13)14/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ZILXIZUBLXVYPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 2,4-Dinitrobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.35 Ų | RDKit |
| 93.67 Ų | chempirical lib | |
| LogP | 1.3154999999999997 | RDKit |
| 1.3155 | RDKit | |
| Molar Refractivity | 45.13830000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.012021228 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
120
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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.
External Resources
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MW = 196.12 g/mol. Edit any field — others recompute live.
