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Molecule
6-Bromo-8-Methoxyquinoline
CAS: 103028-32-6 · C10H8BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103028-32-6
- Molecular Formula
- C10H8BrNO
- Molecular Mass
- 238.08 g/mol
Identifiers
CAS Registry Number
103028-32-6
SMILES
COc1cc(Br)cc2cccnc12
InChI Key
JXXVYYHNERBSBL-UHFFFAOYSA-N
InChI
InChI=1S/C10H8BrNO/c1-13-9-6-8(11)5-7-3-2-4-12-10(7)9/h2-6H,1H3
Names and Synonyms
- 6-Bromo-8-Methoxyquinoline Synonym
- Quinoline, 6-bromo-8-methoxy- Synonym
- 6-Bromo-8-methoxyquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.08 g/mol | CAS Common Chemistry |
| 238.084 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC(OC)=C2N=CC=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8BrNO/c1-13-9-6-8(11)5-7-3-2-4-12-10(7)9/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JXXVYYHNERBSBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-8-methoxyquinoline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| 21.59 Ų | chempirical lib | |
| LogP | 3.0059000000000013 | RDKit |
| 3.0059 | RDKit | |
| Molar Refractivity | 55.99500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 236.978925976 g/mol | RDKit |
| Boiling Point | 70-80 °C @ 24 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 238.08 g/mol. Edit any field — others recompute live.
