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Molecule
Dnoc-Sodium
CAS: 2312-76-7 · C7H6N2NaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2312-76-7
- Molecular Formula
- C7H6N2NaO5
- Molecular Mass
- 221.12 g/mol
Identifiers
CAS Registry Number
2312-76-7
SMILES
Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.[Na]
InChI Key
OXTGHHXIYVDKLU-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O5.Na/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;/h2-3,10H,1H3;
Names and Synonyms
- Dnoc-Sodium Common Name
- Phenol, 2-methyl-4,6-dinitro-, sodium salt (1:1) Synonym
- o-Cresol, 4,6-dinitro-, sodium salt Synonym
- Phenol, 2-methyl-4,6-dinitro-, sodium salt Synonym
- Sodium, [(4,6-dinitro-o-tolyl)oxy]- Synonym
- o-Cresol, 4,6-dinitro-, sodium deriv. Synonym
- Corodinoc Synonym
- 4,6-Dinitro-o-cresol sodium salt Synonym
- Dynosol Synonym
- Dinitro-o-cresol sodium salt Synonym
- Krezotol DNOC Synonym
- DNOC sodium salt Synonym
- Krezotol Synonym
- Cresotol Synonym
- Sodium 4,6-dinitro-o-cresolate Synonym
- EK 54 Synonym
- Extar A Synonym
- Gilboform Synonym
- Sodium 6-methyl-2,4-dinitrophenolate Synonym
- DNOC-sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.12 g/mol | CAS Common Chemistry |
| 221.124 g/mol | RDKit | |
| 222.132 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=N(=O)C=1C=C(C(O)=C(C1)C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O5.Na/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;/h2-3,10H,1H3; | CAS Common Chemistry |
| InChI Key | InChIKey=OXTGHHXIYVDKLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | DNOC-sodium | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.51 Ų | RDKit |
| 96.83 Ų | chempirical lib | |
| LogP | 1.1362199999999998 | RDKit |
| 1.1362 | RDKit | |
| Molar Refractivity | 51.90660000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 221.017440572 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 |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 221.12 g/mol. Edit any field — others recompute live.
