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Molecule
O-(2,4-Dinitrophenyl)Hydroxylamine
CAS: 17508-17-7 · C6H5N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17508-17-7
- Molecular Formula
- C6H5N3O5
- Molecular Mass
- 199.12 g/mol
Identifiers
CAS Registry Number
17508-17-7
SMILES
NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
YLACRFYIUQZNIV-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O5/c7-14-6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H,7H2
Names and Synonyms
- O-(2,4-Dinitrophenyl)Hydroxylamine Synonym
- Hydroxylamine, O-(2,4-dinitrophenyl)- Synonym
- O-(2,4-Dinitrophenyl)hydroxylamine Synonym
- DNPA Synonym
- 2,4-Dinitrophenoxyamine Synonym
- 2,4-Nitrophenoxyamine Synonym
- 1-Aminooxy-2,4-dinitrobenzene Synonym
- NSC 148499 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.12 g/mol | CAS Common Chemistry |
| 199.12199999999999 g/mol | RDKit | |
| 199.122 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 |
| 111.85 Ų | chempirical lib | |
| LogP | 0.7555 | RDKit |
| Molar Refractivity | 44.5662 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.02292026 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
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140
120
100
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40
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 = 199.12 g/mol. Edit any field — others recompute live.
