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Molecule
8-Hydroxyquinoline N-Oxide
CAS: 1127-45-3 · C9H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1127-45-3
- Molecular Formula
- C9H7NO2
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
1127-45-3
SMILES
[O-][n+]1cccc2cccc(O)c21
InChI Key
FJKUOCCQEBLPNX-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c11-8-5-1-3-7-4-2-6-10(12)9(7)8/h1-6,11H
Names and Synonyms
- 8-Hydroxyquinoline N-Oxide Synonym
- 8-Quinolinol, 1-oxide Synonym
- 8-Hydroxyquinoline 1-oxide Synonym
- 8-Hydroxyquinoline N-oxide Synonym
- o-Hydroxyquinoline N-oxide Synonym
- 8-Quinolinol N-oxide Synonym
- NSC 21656 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.15999999999997 g/mol | RDKit | |
| Canonical SMILES | O=N1=CC=CC=2C=CC=C(O)C21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c11-8-5-1-3-7-4-2-6-10(12)9(7)8/h1-6,11H | CAS Common Chemistry |
| InChI Key | InChIKey=FJKUOCCQEBLPNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | 8-Hydroxyquinoline N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.17 Ų | RDKit |
| LogP | 1.1788 | RDKit |
| Molar Refractivity | 44.57280000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO2.
