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Hydroxylamine, O-[(4-Nitrophenyl)Methyl]-, Hydrochloride (1:1)
CAS: 2086-26-2 | C7H9ClN2O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2086-26-2
Molecular Formula:
C7H9ClN2O3
Molecular Mass:
204.61 g/mol
Names and Synonyms:
Hydroxylamine, O-[(4-Nitrophenyl)Methyl]-, Hydrochloride (1:1)
Hydroxylamine, O-[(4-nitrophenyl)methyl]-, hydrochloride (1:1)
Hydroxylamine, O-[(4-nitrophenyl)methyl]-, monohydrochloride
Hydroxylamine, O-(p-nitrobenzyl)-, monohydrochloride
Benzyloxyamine, p-nitro-, hydrochloride
p-Nitrobenzyloxyamine hydrochloride
O-(p-Nitrobenzyl)hydroxylamine hydrochloride
4-Nitrobenzyloxyamine hydrochloride
O-(4-Nitrobenzyl)hydroxylamine hydrochloride
Identifiers:
SMILES:
Cl.NOCc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C7H8N2O3.ClH/c8-12-5-6-1-3-7(4-2-6)9(10)11;/h1-4H,5,8H2;1H
Key Properties
Melting Point
190-196 °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 | 204.61 g/mol | CAS Common Chemistry |
| 204.613 g/mol | RDKit | |
| 204.030169828 g/mol | RDKit | |
| Canonical SMILES | Cl.O=N(=O)C1=CC=C(C=C1)CON | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3.ClH/c8-12-5-6-1-3-7(4-2-6)9(10)11;/h1-4H,5,8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=LKCAFSOYOMFQSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-196 °C | CAS Common Chemistry |
| Name | Hydroxylamine, O-[(4-nitrophenyl)methyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.39 Ų | RDKit |
| LogP | 1.4069 | RDKit |
| Molar Refractivity | 49.32080000000002 | RDKit |
