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5-Hydroxyquinoline
CAS: 578-67-6 | C9H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
578-67-6
Molecular Formula:
C9H7NO
Molecular Weight:
145.161 g/mol
Names and Synonyms:
5-Hydroxyquinoline
NSC 405729
5-Hydroxyquinoline
5-Quinolinol
Identifiers:
SMILES:
Oc1cccc2ncccc12
InChI:
InChI=1S/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 145.16 g/mol | Legacy Database |
| cas-canonical-smile | OC1=CC=CC2=NC=CC=C12 None | Legacy Database |
| cas-inchi | InChI=1S/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H None | Legacy Database |
| cas-inchi-key | InChIKey=GYESAYHWISMZOK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 226 °C (decomp) None | Legacy Database |
| cas-name | 5-Hydroxyquinoline None | Legacy Database |
| LogP | 1.9404 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.161 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.407800000000016 | RDKit |
