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Sodium 2,4-Dinitrophenolate
CAS: 1011-73-0 | C6H4N2NaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1011-73-0
Molecular Formula:
C6H4N2NaO5
Molecular Mass:
207.10 g/mol
Names and Synonyms:
Sodium 2,4-Dinitrophenolate
Phenol, 2,4-dinitro-, sodium salt (1:1)
Phenol, 2,4-dinitro-, sodium salt
Phenol, 2,4-dinitro-, sodium deriv.
2,4-Dinitrophenol sodium salt
Sodium 2,4-dinitrophenolate
Sodium 2,4-dinitrophenol
Sodium 2,4-dinitrophenoxide
Sodium 2,4-dinitrophenate
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1.[Na]
InChI:
InChI=1S/C6H4N2O5.Na/c9-6-2-1-4(7(10)11)3-5(6)8(12)13;/h1-3,9H;
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 | 207.10 g/mol | CAS Common Chemistry |
| 207.09699999999998 g/mol | RDKit | |
| 207.001790508 g/mol | RDKit | |
| Canonical SMILES | [Na].O=N(=O)C1=CC=C(O)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O5.Na/c9-6-2-1-4(7(10)11)3-5(6)8(12)13;/h1-3,9H; | CAS Common Chemistry |
| InChI Key | InChIKey=RQBWMLFHMVFSBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 2,4-dinitrophenolate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.51000000000002 Ų | RDKit |
| LogP | 0.8277999999999999 | RDKit |
| Molar Refractivity | 47.16960000000001 | RDKit |
