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Molecule
5-Nitroguaiacol
CAS: 636-93-1 · C7H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 636-93-1
- Molecular Formula
- C7H7NO4
- Molecular Mass
- 169.14 g/mol
Identifiers
CAS Registry Number
636-93-1
SMILES
COc1ccc([N+](=O)[O-])cc1O
InChI Key
KXKCTSZYNCDFFG-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3
Names and Synonyms
- 5-Nitroguaiacol Systematic Name
- Phenol, 2-methoxy-5-nitro- Synonym
- Guaiacol, 5-nitro- Synonym
- 2-Methoxy-5-nitrophenol Synonym
- 5-Nitroguaiacol Synonym
- 3-Hydroxy-4-methoxynitrobenzene Synonym
- 4-Nitro-2-hydroxyanisole Synonym
- 3-Nitro-6-methoxyphenol Synonym
- 2-Hydroxy-4-nitroanisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.14 g/mol | CAS Common Chemistry |
| 169.136 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KXKCTSZYNCDFFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C | CAS Common Chemistry |
| Name | 5-Nitroguaiacol | 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 | 72.60000000000001 Ų | RDKit |
| 72.6 Ų | RDKit | |
| 67.76 Ų | chempirical lib | |
| LogP | 1.3089999999999997 | RDKit |
| 1.309 | RDKit | |
| Molar Refractivity | 41.313200000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 169.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 169.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO4.
