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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
Names and Synonyms:
5-Nitroguaiacol Sodium Salt
Phenol, 2-methoxy-5-nitro-, sodium salt (1:1)
Phenol, 2-methoxy-5-nitro-, sodium salt
Atonik
Sodium 2-methoxy-5-nitrophenoxide
Atonik G
5-Nitroguaiacol sodium salt
Sodium 2-methoxy-5-nitrophenolate
Sodium 5-nitroguaiacol
Atonik (old)
Atonik PRO
Sodium 5-nitroguaiacolate
2-Methoxy-5-nitrophenol sodium salt
Identifiers:
SMILES:
COc1ccc([N+](=O)[O-])cc1O.[Na]
InChI:
InChI=1S/C7H7NO4.Na/c1-12-7-3-2-5(8(10)11)4-6(7)9;/h2-4,9H,1H3;
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 | 192.13 g/mol | CAS Common Chemistry |
| 192.126 g/mol | RDKit | |
| 192.027276984 g/mol | RDKit | |
| 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 |
| LogP | 0.9281999999999997 | RDKit |
| Molar Refractivity | 47.067200000000014 | RDKit |
