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Molecule
Sodium P-Nitrophenolate
CAS: 824-78-2 · C6H5NNaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 824-78-2
- Molecular Formula
- C6H5NNaO3
- Molecular Mass
- 162.10 g/mol
Identifiers
CAS Registry Number
824-78-2
SMILES
O=[N+]([O-])c1ccc(O)cc1.[Na]
InChI Key
OORLTLMFPORJLV-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H;
Names and Synonyms
- Sodium P-Nitrophenolate Synonym
- Phenol, 4-nitro-, sodium salt (1:1) Synonym
- Phenol, p-nitro-, sodium salt Synonym
- Phenol, 4-nitro-, sodium salt Synonym
- Sodium, (p-nitrophenoxy)- Synonym
- Phenol, p-nitro-, sodium deriv. Synonym
- p-Nitrophenol sodium salt Synonym
- Sodium p-nitrophenolate Synonym
- Sodium 4-nitrophenolate Synonym
- Sodium p-nitrophenoxide Synonym
- Sodium 4-nitrophenoxide Synonym
- Sodium p-nitrophenol Synonym
- 4-Nitrophenol sodium salt Synonym
- Sodium para-nitrophenolate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.10 g/mol | CAS Common Chemistry |
| 162.1 g/mol | RDKit | |
| 163.108 g/mol | chempirical lib | |
| 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 |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 0.9195999999999998 | RDKit |
| 0.9196 | RDKit | |
| Molar Refractivity | 40.515200000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.0167123 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| 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 = 162.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NNaO3.
