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Molecule
5,7-Dibromo-8-Hydroxyquinoline
CAS: 521-74-4 · C9H5Br2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 521-74-4
- Molecular Formula
- C9H5Br2NO
- Molecular Mass
- 302.95 g/mol
Identifiers
CAS Registry Number
521-74-4
SMILES
Oc1c(Br)cc(Br)c2cccnc12
InChI Key
ZDASUJMDVPTNTF-UHFFFAOYSA-N
InChI
InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
Names and Synonyms
- 5,7-Dibromo-8-Hydroxyquinoline Systematic Name
- 8-Quinolinol, 5,7-dibromo- Synonym
- 5,7-Dibromo-8-quinolinol Synonym
- Broxyquinoline Synonym
- 5,7-Dibromo-8-hydroxyquinoline Synonym
- 5,7-Dibromooxine Synonym
- Dibromoxine Synonym
- Dibromoxyquinoline Synonym
- Paramiba Synonym
- Brodiar Synonym
- Colepur Synonym
- Colipar Synonym
- Fenilor Synonym
- Paramibe Synonym
- Broxyquinolin Synonym
- Dibromoxin Synonym
- Dibromoksin Synonym
- Dibromoquin Synonym
- Intensopan Synonym
- NSC 1810 Synonym
- NSC 74937 Synonym
- Dibromohydroxyquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.95 g/mol | CAS Common Chemistry |
| 302.95300000000003 g/mol | RDKit | |
| 302.953 g/mol | RDKit | |
| Density | 2.19 g/cm³ | CAS Common Chemistry |
| 2.189 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | BrC1=CC(Br)=C2C=CC=NC2=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H | CAS Common Chemistry |
| InChI Key | InChIKey=ZDASUJMDVPTNTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196 °C | CAS Common Chemistry |
| Name | 5,7-Dibromo-8-hydroxyquinoline | 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 | 3.4654000000000007 | RDKit |
| 3.4654 | RDKit | |
| Molar Refractivity | 58.80780000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 300.87378798000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 302.95 g/mol; density = 2.190 g/mL. Edit any field — others recompute live.
