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Molecule
Sodium 2,4-Dinitrophenolate
CAS: 1011-73-0 · C6H4N2NaO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1011-73-0
- Molecular Formula
- C6H4N2NaO5
- Molecular Mass
- 207.10 g/mol
Identifiers
CAS Registry Number
1011-73-0
SMILES
O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1.[Na]
InChI Key
RQBWMLFHMVFSBS-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O5.Na/c9-6-2-1-4(7(10)11)3-5(6)8(12)13;/h1-3,9H;
Names and Synonyms
- Sodium 2,4-Dinitrophenolate Systematic Name
- Phenol, 2,4-dinitro-, sodium salt (1:1) Synonym
- Phenol, 2,4-dinitro-, sodium salt Synonym
- Phenol, 2,4-dinitro-, sodium deriv. Synonym
- 2,4-Dinitrophenol sodium salt Synonym
- Sodium 2,4-dinitrophenolate Synonym
- Sodium 2,4-dinitrophenol Synonym
- Sodium 2,4-dinitrophenoxide Synonym
- Sodium 2,4-dinitrophenate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.10 g/mol | CAS Common Chemistry |
| 207.09699999999998 g/mol | RDKit | |
| 207.097 g/mol | RDKit | |
| 208.105 g/mol | chempirical lib | |
| 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 |
| 106.51 Ų | RDKit | |
| 96.83 Ų | chempirical lib | |
| LogP | 0.8277999999999999 | RDKit |
| 0.8278 | RDKit | |
| Molar Refractivity | 47.16960000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 207.001790508 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
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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 = 207.10 g/mol. Edit any field — others recompute live.
