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5-Nitrovanillin
CAS: 6635-20-7 | C8H7NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6635-20-7
Molecular Formula:
C8H7NO5
Molecular Mass:
197.15 g/mol
Names and Synonyms:
5-Nitrovanillin
Benzaldehyde, 4-hydroxy-3-methoxy-5-nitro-
Vanillin, 5-nitro-
4-Hydroxy-3-methoxy-5-nitrobenzaldehyde
5-Nitrovanillin
3-Methoxy-4-hydroxy-5-nitrobenzaldehyde
5-Nitro-4-hydroxy-3-methoxybenzaldehyde
4-Hydroxy-5-methoxy-3-nitrobenzaldehyde
3-Nitro-4-hydroxy-5-methoxybenzaldehyde
NSC 16932
NSC 35352
Identifiers:
SMILES:
COc1cc(C=O)cc([N+](=O)[O-])c1O
InChI:
InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3
Key Properties
Melting Point
175-176 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.15 g/mol | CAS Common Chemistry |
| 197.14599999999996 g/mol | RDKit | |
| 197.032422324 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(OC)C(O)=C(C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZEHYRTJBFMZHCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-176 °C | CAS Common Chemistry |
| Name | 5-Nitrovanillin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.67 Ų | RDKit |
| LogP | 1.1215 | RDKit |
| Molar Refractivity | 46.70070000000002 | RDKit |
