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Molecule
5-Nitroguaiacol Sodium Salt
CAS: 67233-85-6 · C7H7NNaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 67233-85-6
- Molecular Formula
- C7H7NNaO4
- Molecular Mass
- 192.13 g/mol
Identifiers
CAS Registry Number
67233-85-6
SMILES
COc1ccc([N+](=O)[O-])cc1O.[Na]
InChI Key
ILWYCAHTLKYVLO-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO4.Na/c1-12-7-3-2-5(8(10)11)4-6(7)9;/h2-4,9H,1H3;
Names and Synonyms
- 5-Nitroguaiacol Sodium Salt Synonym
- Phenol, 2-methoxy-5-nitro-, sodium salt (1:1) Synonym
- Phenol, 2-methoxy-5-nitro-, sodium salt Synonym
- Atonik Synonym
- Sodium 2-methoxy-5-nitrophenoxide Synonym
- Atonik G Synonym
- 5-Nitroguaiacol sodium salt Synonym
- Sodium 2-methoxy-5-nitrophenolate Synonym
- Sodium 5-nitroguaiacol Synonym
- Atonik (old) Synonym
- Atonik PRO Synonym
- Sodium 5-nitroguaiacolate Synonym
- 2-Methoxy-5-nitrophenol sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.13 g/mol | CAS Common Chemistry |
| 192.126 g/mol | RDKit | |
| 193.134 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=N(=O)C1=CC=C(OC)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO4.Na/c1-12-7-3-2-5(8(10)11)4-6(7)9;/h2-4,9H,1H3; | CAS Common Chemistry |
| InChI Key | InChIKey=ILWYCAHTLKYVLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Nitroguaiacol sodium salt | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 0.9281999999999997 | RDKit |
| 0.9282 | RDKit | |
| Molar Refractivity | 47.067200000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 192.027276984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 192.13 g/mol. Edit any field — others recompute live.
