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Molecule
Dnoc-Ammonium
CAS: 2980-64-5 · C7H9N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2980-64-5
- Molecular Formula
- C7H9N3O5
- Molecular Mass
- 215.17 g/mol
Identifiers
CAS Registry Number
2980-64-5
SMILES
Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.N
InChI Key
QOHVLZBCVSJGFV-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O5.H3N/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;/h2-3,10H,1H3;1H3
Names and Synonyms
- Dnoc-Ammonium Synonym
- Phenol, 2-methyl-4,6-dinitro-, ammonium salt (1:1) Synonym
- o-Cresol, 4,6-dinitro-, ammonium salt Synonym
- Phenol, 2-methyl-4,6-dinitro-, ammonium salt Synonym
- o-Cresol, 4,6-dinitro-, NH4 deriv. Synonym
- o-Cresol, 4,6-dinitro-, ammonium deriv. Synonym
- 4,6-Dinitro-o-cresol ammonium salt Synonym
- Dinozol 50 Synonym
- Kresonit E Synonym
- Krezamon Synonym
- Dinozol Synonym
- DNOC ammonium salt Synonym
- Ammonium DNOC Synonym
- Erbitox Synonym
- Krezonit E Synonym
- Superelgetol Synonym
- Nitrosan Synonym
- Nitrosan (pesticide) Synonym
- Kresamone Synonym
- 2-Methyl-4,6-nitrophenol ammonium salt Synonym
- DNOC-ammonium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.17 g/mol | CAS Common Chemistry |
| 215.165 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C(O)=C(C1)C)N(=O)=O.N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O5.H3N/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;/h2-3,10H,1H3;1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QOHVLZBCVSJGFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C | CAS Common Chemistry |
| Name | DNOC-ammonium | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 141.51 Ų | RDKit |
| LogP | 1.6790199999999995 | RDKit |
| 1.679 | RDKit | |
| Molar Refractivity | 51.174700000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 215.054220388 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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 215.17 g/mol. Edit any field — others recompute live.
