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2,4-Dihydroxyquinoline
CAS: 86-95-3 | C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86-95-3
Molecular Formula:
C9H7NO2
Molecular Mass:
161.16 g/mol
Names and Synonyms:
2,4-Dihydroxyquinoline
2(1H)-Quinolinone, 4-hydroxy-
2,4-Quinolinediol
Carbostyril, 4-hydroxy-
4-Hydroxy-2(1H)-quinolinone
4-Hydroxycarbostyril
2,4-Dihydroxyquinoline
4-Hydroxy-1,2-dihydro-2-quinolinone
4-Hydroxy-2-quinolinone
4-Hydroxy-2-quinolone
4-Hydroxyquinolin-2(1H)-one
NSC 12465
NSC 13962
4-Hydroxy-1H-quinolin-2-one
4-Hydroxyquinoline-2(1H)-one
DHQ
2,4-Dihydroxyquinolone
Identifiers:
SMILES:
Oc1cc(O)c2ccccc2n1
InChI:
InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)
Key Properties
Boiling Point
330-336 °C
CAS Common Chemistry
Melting Point
355 °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 | 161.16 g/mol | CAS Common Chemistry |
| 161.15999999999997 g/mol | RDKit | |
| 161.047678464 g/mol | RDKit | |
| Boiling Point | 330-336 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(O)C=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HDHQZCHIXUUSMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 355 °C | CAS Common Chemistry |
| Name | 2,4-Dihydroxyquinoline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.35 Ų | RDKit |
| LogP | 1.6459999999999992 | RDKit |
| Molar Refractivity | 45.07260000000002 | RDKit |
