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Molecule
7-Bromo-4-Hydroxyquinoline
CAS: 82121-06-0 · C9H6BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82121-06-0
- Molecular Formula
- C9H6BrNO
- Molecular Mass
- 224.06 g/mol
Identifiers
CAS Registry Number
82121-06-0
SMILES
O=c1cc[nH]c2cc(Br)ccc12
InChI Key
GGCBEWNXEGDQAP-UHFFFAOYSA-N
InChI
InChI=1S/C9H6BrNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-5H,(H,11,12)
Names and Synonyms
- 7-Bromo-4-Hydroxyquinoline Synonym
- 4-Quinolinol, 7-bromo- Synonym
- 7-Bromo-4-quinolinol Synonym
- 7-Bromo-4-hydroxyquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.06 g/mol | CAS Common Chemistry |
| 224.057 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC2=C(O)C=CN=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6BrNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-5H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GGCBEWNXEGDQAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 279-281 °C | CAS Common Chemistry |
| Name | 7-Bromo-4-hydroxyquinoline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 2.2906000000000004 | RDKit |
| 2.2906 | RDKit | |
| Molar Refractivity | 52.26870000000001 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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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 224.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6BrNO.
