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5-Bromo-8-Hydroxyquinoline
CAS: 1198-14-7 | C9H6BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1198-14-7
Molecular Formula:
C9H6BrNO
Molecular Mass:
224.06 g/mol
Names and Synonyms:
5-Bromo-8-Hydroxyquinoline
8-Quinolinol, 5-bromo-
5-Bromo-8-quinolinol
5-Bromo-8-hydroxyquinoline
NSC 74941
Identifiers:
SMILES:
Oc1ccc(Br)c2cccnc12
InChI:
InChI=1S/C9H6BrNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
Key Properties
Melting Point
124 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.06 g/mol | CAS Common Chemistry |
| 224.05700000000002 g/mol | RDKit | |
| 222.963275912 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 |
| LogP | 2.7029000000000014 | RDKit |
| Molar Refractivity | 51.10780000000002 | RDKit |
