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Molecule
5-Nitrovanillin
CAS: 6635-20-7 · C8H7NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6635-20-7
- Molecular Formula
- C8H7NO5
- Molecular Mass
- 197.15 g/mol
Identifiers
CAS Registry Number
6635-20-7
SMILES
COc1cc(C=O)cc([N+](=O)[O-])c1O
InChI Key
ZEHYRTJBFMZHCY-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3
Names and Synonyms
- 5-Nitrovanillin Synonym
- Benzaldehyde, 4-hydroxy-3-methoxy-5-nitro- Synonym
- Vanillin, 5-nitro- Synonym
- 4-Hydroxy-3-methoxy-5-nitrobenzaldehyde Synonym
- 5-Nitrovanillin Synonym
- 3-Methoxy-4-hydroxy-5-nitrobenzaldehyde Synonym
- 5-Nitro-4-hydroxy-3-methoxybenzaldehyde Synonym
- 4-Hydroxy-5-methoxy-3-nitrobenzaldehyde Synonym
- 3-Nitro-4-hydroxy-5-methoxybenzaldehyde Synonym
- NSC 16932 Synonym
- NSC 35352 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.15 g/mol | CAS Common Chemistry |
| 197.14599999999996 g/mol | RDKit | |
| 197.146 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 |
| 84.83 Ų | chempirical lib | |
| LogP | 1.1215 | RDKit |
| Molar Refractivity | 46.70070000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 197.032422324 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 = 197.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
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Benzoic acid, 5-methoxy-2-nitro-
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Benzoic Acid, 2-Hydroxy-3-Nitro-, Methyl Ester
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