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Cupferron
CAS: 135-20-6 | C6H9N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135-20-6
Molecular Formula:
C6H9N3O2
Molecular Mass:
155.16 g/mol
Names and Synonyms:
Cupferron
Benzenamine, N-hydroxy-N-nitroso-, ammonium salt (1:1)
Hydroxylamine, N-nitroso-N-phenyl-, ammonium salt
Benzenamine, N-hydroxy-N-nitroso-, ammonium salt
Cupferron
N-Nitroso-N-phenylhydroxylamine ammonium salt
N-Nitroso-N-phenylhydroxyamine ammonium salt
Kupferron
Q 1300
N-Nitroso-N-phenylhydroxyamine-ammonium compd.
Ammonium N-nitroso-N-phenylhydroxylamine
Ammonium N-nitroso-N-phenylhydroxylaminato
Identifiers:
SMILES:
N.O=NN(O)c1ccccc1
InChI:
InChI=1S/C6H6N2O2.H3N/c9-7-8(10)6-4-2-1-3-5-6;/h1-5,10H;1H3
Key Properties
Melting Point
163-164 °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 | 155.16 g/mol | CAS Common Chemistry |
| 155.15699999999998 g/mol | RDKit | |
| 155.069476528 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cupferron | CAS Common Chemistry |
| Canonical SMILES | O=NN(O)C=1C=CC=CC1.N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O2.H3N/c9-7-8(10)6-4-2-1-3-5-6;/h1-5,10H;1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NJVHCUNZAMFQNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-164 °C | CAS Common Chemistry |
| Name | Cupferron | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.9 Ų | RDKit |
| LogP | 1.7255999999999998 | RDKit |
| Molar Refractivity | 41.52460000000001 | RDKit |
