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Sodium O-Nitrophenolate
CAS: 824-39-5 | C6H5NNaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
824-39-5
Molecular Formula:
C6H5NNaO3
Molecular Mass:
162.10 g/mol
Names and Synonyms:
Sodium O-Nitrophenolate
Phenol, 2-nitro-, sodium salt (1:1)
Phenol, o-nitro-, sodium salt
Phenol, 2-nitro-, sodium salt
Sodium, (o-nitrophenoxy)-
Phenol, o-nitro-, sodium deriv.
o-Nitrophenol sodium salt
Sodium o-nitrophenolate
Sodium o-nitrophenoxide
2-Nitrophenol sodium salt
Sodium 2-nitrophenoxide
(o-Nitrophenolato)sodium
Sodium 2-nitrophenolate
Sodium o-nitrophenol
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1O.[Na]
InChI:
InChI=1S/C6H5NO3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H;
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 | 162.10 g/mol | CAS Common Chemistry |
| 162.1 g/mol | RDKit | |
| 162.0167123 g/mol | RDKit | |
| Canonical SMILES | [Na].O=N(=O)C=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H; | CAS Common Chemistry |
| InChI Key | InChIKey=SCFXRRMXMMHURF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium o-nitrophenolate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| LogP | 0.9195999999999998 | RDKit |
| Molar Refractivity | 40.515200000000014 | RDKit |
