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Molecule
Sodium O-Nitrophenolate
CAS: 824-39-5 · C6H5NNaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 824-39-5
- Molecular Formula
- C6H5NNaO3
- Molecular Mass
- 162.10 g/mol
Identifiers
CAS Registry Number
824-39-5
SMILES
O=[N+]([O-])c1ccccc1O.[Na]
InChI Key
SCFXRRMXMMHURF-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H;
Names and Synonyms
- Sodium O-Nitrophenolate Synonym
- Phenol, 2-nitro-, sodium salt (1:1) Synonym
- Phenol, o-nitro-, sodium salt Synonym
- Phenol, 2-nitro-, sodium salt Synonym
- Sodium, (o-nitrophenoxy)- Synonym
- Phenol, o-nitro-, sodium deriv. Synonym
- o-Nitrophenol sodium salt Synonym
- Sodium o-nitrophenolate Synonym
- Sodium o-nitrophenoxide Synonym
- 2-Nitrophenol sodium salt Synonym
- Sodium 2-nitrophenoxide Synonym
- (o-Nitrophenolato)sodium Synonym
- Sodium 2-nitrophenolate Synonym
- Sodium o-nitrophenol 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)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 |
| 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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.
