Back to Search
Molecule
Hydroxylamine, O-[(4-Nitrophenyl)Methyl]-, Hydrochloride (1:1)
CAS: 2086-26-2 · C7H9ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2086-26-2
- Molecular Formula
- C7H9ClN2O3
- Molecular Mass
- 204.61 g/mol
Identifiers
CAS Registry Number
2086-26-2
SMILES
Cl.NOCc1ccc([N+](=O)[O-])cc1
InChI Key
LKCAFSOYOMFQSL-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O3.ClH/c8-12-5-6-1-3-7(4-2-6)9(10)11;/h1-4H,5,8H2;1H
Names and Synonyms
- Hydroxylamine, O-[(4-Nitrophenyl)Methyl]-, Hydrochloride (1:1) Synonym
- Hydroxylamine, O-[(4-nitrophenyl)methyl]-, hydrochloride (1:1) Synonym
- Hydroxylamine, O-[(4-nitrophenyl)methyl]-, monohydrochloride Synonym
- Hydroxylamine, O-(p-nitrobenzyl)-, monohydrochloride Synonym
- Benzyloxyamine, p-nitro-, hydrochloride Synonym
- p-Nitrobenzyloxyamine hydrochloride Synonym
- O-(p-Nitrobenzyl)hydroxylamine hydrochloride Synonym
- 4-Nitrobenzyloxyamine hydrochloride Synonym
- O-(4-Nitrobenzyl)hydroxylamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.61 g/mol | CAS Common Chemistry |
| 204.613 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 |
| 73.55 Ų | chempirical lib | |
| LogP | 1.4069 | RDKit |
| Molar Refractivity | 49.32080000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 204.030169828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 204.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9ClN2O3.
