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3-Hydroxyquinoline
CAS: 580-18-7 | C9H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
580-18-7
Molecular Formula:
C9H7NO
Molecular Mass:
145.16 g/mol
Names and Synonyms:
3-Hydroxyquinoline
3-Quinolinol
3-Hydroxyquinoline
3-Quinolol
Identifiers:
SMILES:
Oc1cnc2ccccc2c1
InChI:
InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H
Key Properties
Melting Point
198 °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 | 145.16 g/mol | CAS Common Chemistry |
| 145.16099999999997 g/mol | RDKit | |
| 145.052763844 g/mol | RDKit | |
| Canonical SMILES | OC1=CN=C2C=CC=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H | CAS Common Chemistry |
| InChI Key | InChIKey=IQQDNMHUOLMLNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198 °C | CAS Common Chemistry |
| Name | 3-Hydroxyquinoline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 1.9403999999999997 | RDKit |
| Molar Refractivity | 43.40780000000002 | RDKit |
