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Clioquinol
CAS: 130-26-7 | C9H5ClINO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
130-26-7
Molecular Formula:
C9H5ClINO
Molecular Weight:
305.502 g/mol
Names and Synonyms:
Clioquinol
8-Quinolinol, 5-chloro-7-iodo-
5-Chloro-7-iodo-8-quinolinol
Alchloquin
Amebil
Amoenol
Bactol
5-Chloro-8-hydroxy-7-iodoquinoline
5-Chloro-7-iodo-8-hydroxyquinoline
Chloroiodoquine
Clioquinol
Eczecidin
Emaform
Enteroquinol
Entero-Vioform
Enterozol
Entrokin
Iodenterol
Iodochlorhydroxyquin
Iodochlorhydroxyquinol
7-Iodo-5-chloroxine
Iodoenterol
Nioform
Quinambicide
Rometin
Vioform
Iodochloroxyquinoline
Chinoform
Cifoform
5-Chloro-7-iodo-8-oxyquinoline
7-Iodo-5-chloro-8-hydroxyquinoline
Quinoform
Dioquinol
8-Hydroxy-7-iodo-5-chloroquinoline
Chloroiodoquin
Barquinol
Budoform
Cliquinol
Hi-Enterol
Iodochloroxine
Iodochloroquine
Chlorojodochin
Iodoxyquinoline
Lekosept
Enteroseptol
Quinoform (antiseptic)
Quiniodochlor
Dizenterol
Rheaform
Vioformio
Quin-O-Creme
Hi-Eneterol
Rheaform Boluses
Cort-Quin
NSC 3531
NSC 74938
Quinidochlor
Identifiers:
SMILES:
Oc1c(I)cc(Cl)c2cccnc12
InChI:
InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
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 | 305.50 g/mol | Legacy Database |
| cas-canonical-smile | ClC=1C=C(I)C(O)=C2N=CC=CC12 None | Legacy Database |
| cas-inchi | InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H None | Legacy Database |
| cas-inchi-key | InChIKey=QCDFBFJGMNKBDO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 178-179 °C None | Legacy Database |
| cas-name | Clioquinol None | Legacy Database |
| LogP | 3.1984000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 305.502 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 304.9104394600001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 13 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 | 61.134800000000006 | RDKit |
