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Molecule
4-Hydroxy-3-Methoxy-5-Nitrobenzoic Acid
CAS: 15785-54-3 · C8H7NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15785-54-3
- Molecular Formula
- C8H7NO6
- Molecular Mass
- 213.14 g/mol
Identifiers
CAS Registry Number
15785-54-3
SMILES
COc1cc(C(=O)O)cc([N+](=O)[O-])c1O
InChI Key
AEDVAGWYAKIOIM-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)
Names and Synonyms
- 4-Hydroxy-3-Methoxy-5-Nitrobenzoic Acid Synonym
- Benzoic acid, 4-hydroxy-3-methoxy-5-nitro- Synonym
- Vanillic acid, 5-nitro- Synonym
- 4-Hydroxy-3-methoxy-5-nitrobenzoic acid Synonym
- 5-Nitrovanillic acid Synonym
- 3-Nitro-4-hydroxy-5-methoxybenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.14 g/mol | CAS Common Chemistry |
| 213.14499999999998 g/mol | RDKit | |
| 213.145 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OC)=C(O)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=AEDVAGWYAKIOIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216 °C | CAS Common Chemistry |
| Name | 4-Hydroxy-3-methoxy-5-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.9 Ų | RDKit |
| 105.06 Ų | chempirical lib | |
| LogP | 1.0071999999999999 | RDKit |
| 1.0072 | RDKit | |
| Molar Refractivity | 48.272500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 213.027336944 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 |
|---|
200 ppm
180
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140
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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 = 213.14 g/mol. Edit any field — others recompute live.
