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Molecule
5-Bromo-8-Hydroxyquinoline
CAS: 1198-14-7 · C9H6BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1198-14-7
- Molecular Formula
- C9H6BrNO
- Molecular Mass
- 224.06 g/mol
Identifiers
CAS Registry Number
1198-14-7
SMILES
Oc1ccc(Br)c2cccnc12
InChI Key
WIIUANWSGSTCLG-UHFFFAOYSA-N
InChI
InChI=1S/C9H6BrNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
Names and Synonyms
- 5-Bromo-8-Hydroxyquinoline Synonym
- 8-Quinolinol, 5-bromo- Synonym
- 5-Bromo-8-quinolinol Synonym
- 5-Bromo-8-hydroxyquinoline Synonym
- NSC 74941 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.06 g/mol | CAS Common Chemistry |
| 224.05700000000002 g/mol | RDKit | |
| 224.057 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC(O)=C2N=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6BrNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H | CAS Common Chemistry |
| InChI Key | InChIKey=WIIUANWSGSTCLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124 °C | CAS Common Chemistry |
| Name | 5-Bromo-8-hydroxyquinoline | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.7029000000000014 | RDKit |
| 2.7029 | RDKit | |
| Molar Refractivity | 51.10780000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 222.963275912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 224.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6BrNO.
