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Molecule
5-Chloro-7-Bromo-8-Hydroxyquinoline
CAS: 7640-33-7 · C9H5BrClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7640-33-7
- Molecular Formula
- C9H5BrClNO
- Molecular Mass
- 258.50 g/mol
Identifiers
CAS Registry Number
7640-33-7
SMILES
Oc1c(Br)cc(Cl)c2cccnc12
InChI Key
ADJQQSUBKRASQN-UHFFFAOYSA-N
InChI
InChI=1S/C9H5BrClNO/c10-6-4-7(11)5-2-1-3-12-8(5)9(6)13/h1-4,13H
Names and Synonyms
- 5-Chloro-7-Bromo-8-Hydroxyquinoline Synonym
- 8-Quinolinol, 7-bromo-5-chloro- Synonym
- 7-Bromo-5-chloro-8-quinolinol Synonym
- 5-Chloro-7-bromo-8-quinolinol Synonym
- 7-Bromo-5-chloro-8-hydroxyquinoline Synonym
- 5-Chloro-7-bromo-8-hydroxyquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.50 g/mol | CAS Common Chemistry |
| 258.502 g/mol | RDKit | |
| 258.499 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(Br)C(O)=C2N=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H5BrClNO/c10-6-4-7(11)5-2-1-3-12-8(5)9(6)13/h1-4,13H | CAS Common Chemistry |
| InChI Key | InChIKey=ADJQQSUBKRASQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177-178 °C | CAS Common Chemistry |
| Name | 5-Chloro-7-bromo-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 | 3.356300000000001 | RDKit |
| 3.3563 | RDKit | |
| Molar Refractivity | 56.11780000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 256.92430356 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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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 = 258.50 g/mol. Edit any field — others recompute live.
