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Sodium P-Nitrophenolate
CAS: 824-78-2 | C6H5NNaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
824-78-2
Molecular Formula:
C6H5NNaO3
Molecular Mass:
162.10 g/mol
Names and Synonyms:
Sodium P-Nitrophenolate
Phenol, 4-nitro-, sodium salt (1:1)
Phenol, p-nitro-, sodium salt
Phenol, 4-nitro-, sodium salt
Sodium, (p-nitrophenoxy)-
Phenol, p-nitro-, sodium deriv.
p-Nitrophenol sodium salt
Sodium p-nitrophenolate
Sodium 4-nitrophenolate
Sodium p-nitrophenoxide
Sodium 4-nitrophenoxide
Sodium p-nitrophenol
4-Nitrophenol sodium salt
Sodium para-nitrophenolate
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(O)cc1.[Na]
InChI:
InChI=1S/C6H5NO3.Na/c8-6-3-1-5(2-4-6)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)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H; | CAS Common Chemistry |
| InChI Key | InChIKey=OORLTLMFPORJLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium p-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 |
