Back to Search
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
Names and Synonyms:
Dnoc-Sodium
Phenol, 2-methyl-4,6-dinitro-, sodium salt (1:1)
o-Cresol, 4,6-dinitro-, sodium salt
Phenol, 2-methyl-4,6-dinitro-, sodium salt
Sodium, [(4,6-dinitro-o-tolyl)oxy]-
o-Cresol, 4,6-dinitro-, sodium deriv.
Corodinoc
4,6-Dinitro-o-cresol sodium salt
Dynosol
Dinitro-o-cresol sodium salt
Krezotol DNOC
DNOC sodium salt
Krezotol
Cresotol
Sodium 4,6-dinitro-o-cresolate
EK 54
Extar A
Gilboform
Sodium 6-methyl-2,4-dinitrophenolate
DNOC-sodium
Identifiers:
SMILES:
Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.[Na]
InChI:
InChI=1S/C7H6N2O5.Na/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;/h2-3,10H,1H3;
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 | 221.12 g/mol | CAS Common Chemistry |
| 221.124 g/mol | RDKit | |
| 221.017440572 g/mol | RDKit | |
| 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 |
| LogP | 1.1362199999999998 | RDKit |
| Molar Refractivity | 51.90660000000002 | RDKit |
