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Molecule
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
Identifiers
CAS Registry Number
773-76-2
SMILES
Oc1c(Cl)cc(Cl)c2cccnc12
InChI Key
WDFKMLRRRCGAKS-UHFFFAOYSA-N
InChI
InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
Names and Synonyms
- Chloroxine Synonym
- 8-Quinolinol, 5,7-dichloro- Synonym
- 5,7-Dichloro-8-quinolinol Synonym
- CHQ Synonym
- 5,7-Dichloro-8-hydroxyquinoline Synonym
- 5,7-Dichloroxine Synonym
- 5,7-Dichloro-8-oxyquinoline Synonym
- Dichlorohydroxyquinoline Synonym
- Chloroxine Synonym
- Quesyl Synonym
- Clofuzid Synonym
- Dichloroxin Synonym
- Chloroxyquinoline Synonym
- Endiaron Synonym
- Dichloroquinolinol Synonym
- Quixalin Synonym
- Quinolor Synonym
- 5,7-Dichlorooxine Synonym
- Chlofucid Synonym
- Capitrol Synonym
- NSC 3904 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.05 g/mol | CAS Common Chemistry |
| 214.051 g/mol | RDKit | |
| 214.045 g/mol | chempirical lib | |
| 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 |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 3.2472000000000003 | RDKit |
| 3.2472 | RDKit | |
| Molar Refractivity | 53.42780000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.97481914 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 214.05 g/mol. Edit any field — others recompute live.
