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Molecule
5-Hydroxy-2-Nitrobenzaldehyde
CAS: 42454-06-8 · C7H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42454-06-8
- Molecular Formula
- C7H5NO4
- Molecular Mass
- 167.12 g/mol
Identifiers
CAS Registry Number
42454-06-8
SMILES
O=Cc1cc(O)ccc1[N+](=O)[O-]
InChI Key
XLYPHUGUKGMURE-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-4,10H
Names and Synonyms
- 5-Hydroxy-2-Nitrobenzaldehyde Synonym
- Benzaldehyde, 5-hydroxy-2-nitro- Synonym
- 5-Hydroxy-2-nitrobenzaldehyde Synonym
- 2-Nitro-5-hydroxybenzaldehyde Synonym
- 3-Formyl-4-nitrophenol Synonym
- NSC 93899 Synonym
- 3-Hydroxy-6-nitrobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.12 g/mol | CAS Common Chemistry |
| 167.11999999999995 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(O)=CC=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-4,10H | CAS Common Chemistry |
| InChI Key | InChIKey=XLYPHUGUKGMURE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167 °C | CAS Common Chemistry |
| Name | 5-Hydroxy-2-nitrobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| 75.6 Ų | chempirical lib | |
| LogP | 1.1129 | RDKit |
| Molar Refractivity | 40.14870000000001 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.02185764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
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 = 167.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO4.
