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Chloroxine
CAS: 773-76-2 | C9H5Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
773-76-2
Molecular Formula:
C9H5Cl2NO
Molecular Mass:
214.05 g/mol
Names and Synonyms:
Chloroxine
8-Quinolinol, 5,7-dichloro-
5,7-Dichloro-8-quinolinol
CHQ
5,7-Dichloro-8-hydroxyquinoline
5,7-Dichloroxine
5,7-Dichloro-8-oxyquinoline
Dichlorohydroxyquinoline
Chloroxine
Quesyl
Clofuzid
Dichloroxin
Chloroxyquinoline
Endiaron
Dichloroquinolinol
Quixalin
Quinolor
5,7-Dichlorooxine
Chlofucid
Capitrol
NSC 3904
Identifiers:
SMILES:
Oc1c(Cl)cc(Cl)c2cccnc12
InChI:
InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
Key Properties
Melting Point
179.5 °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 | 214.05 g/mol | CAS Common Chemistry |
| 214.051 g/mol | RDKit | |
| 212.97481914 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC(Cl)=C2C=CC=NC2=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H | CAS Common Chemistry |
| InChI Key | InChIKey=WDFKMLRRRCGAKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179.5 °C | CAS Common Chemistry |
| Name | Chloroxine | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.2472000000000003 | RDKit |
| Molar Refractivity | 53.42780000000001 | RDKit |
