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O-(2,4-Dinitrophenyl)Hydroxylamine
CAS: 17508-17-7 | C6H5N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17508-17-7
Molecular Formula:
C6H5N3O5
Molecular Mass:
199.12 g/mol
Names and Synonyms:
O-(2,4-Dinitrophenyl)Hydroxylamine
Hydroxylamine, O-(2,4-dinitrophenyl)-
O-(2,4-Dinitrophenyl)hydroxylamine
DNPA
2,4-Dinitrophenoxyamine
2,4-Nitrophenoxyamine
1-Aminooxy-2,4-dinitrobenzene
NSC 148499
Identifiers:
SMILES:
NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:
InChI=1S/C6H5N3O5/c7-14-6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H,7H2
Key Properties
Melting Point
111 °C
CAS Common Chemistry
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 | 199.12 g/mol | CAS Common Chemistry |
| 199.12199999999999 g/mol | RDKit | |
| 199.02292026 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(ON)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O5/c7-14-6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YLACRFYIUQZNIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111 °C | CAS Common Chemistry |
| Name | O-(2,4-Dinitrophenyl)hydroxylamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 121.53 Ų | RDKit |
| LogP | 0.7555 | RDKit |
| Molar Refractivity | 44.5662 | RDKit |
