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Molecule
5-Chloro-8-Hydroxyquinoline
CAS: 130-16-5 · C9H6ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130-16-5
- Molecular Formula
- C9H6ClNO
- Molecular Mass
- 179.61 g/mol
Identifiers
CAS Registry Number
130-16-5
SMILES
Oc1ccc(Cl)c2cccnc12
InChI Key
CTQMJYWDVABFRZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
Names and Synonyms
- 5-Chloro-8-Hydroxyquinoline Synonym
- 8-Quinolinol, 5-chloro- Synonym
- 5-Chloro-8-quinolinol Synonym
- 5-Chloro-8-hydroxyquinoline Synonym
- Dermofungin Synonym
- Dermofongin Synonym
- 5-Chloro-8-oxyquinoline Synonym
- Cloxyquin Synonym
- 5-Chlorooxine Synonym
- 8-Hydroxy-5-chloroquinoline Synonym
- Cloxiquine Synonym
- NSC 35083 Synonym
- NSC 53182 Synonym
- NSC 74943 Synonym
- 5-Chloro-quinoline-8-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.61 g/mol | CAS Common Chemistry |
| 179.60600000000002 g/mol | RDKit | |
| 179.606 g/mol | RDKit | |
| 179.603 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC(O)=C2N=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H | CAS Common Chemistry |
| InChI Key | InChIKey=CTQMJYWDVABFRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | 5-Chloro-8-hydroxyquinoline | 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 | 33.120000000000005 Ų | RDKit |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 2.5938000000000008 | RDKit |
| 2.5938 | RDKit | |
| Molar Refractivity | 48.41780000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 179.013791492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 179.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6ClNO.
