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6-Bromo-8-Methoxyquinoline
CAS: 103028-32-6 | C10H8BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103028-32-6
Molecular Formula:
C10H8BrNO
Molecular Mass:
238.08 g/mol
Names and Synonyms:
6-Bromo-8-Methoxyquinoline
Quinoline, 6-bromo-8-methoxy-
6-Bromo-8-methoxyquinoline
Identifiers:
SMILES:
COc1cc(Br)cc2cccnc12
InChI:
InChI=1S/C10H8BrNO/c1-13-9-6-8(11)5-7-3-2-4-12-10(7)9/h2-6H,1H3
Key Properties
Boiling Point
70-80 °C @ Press: 24 Torr
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 | 238.08 g/mol | CAS Common Chemistry |
| 238.084 g/mol | RDKit | |
| 236.978925976 g/mol | RDKit | |
| Boiling Point | 70-80 °C @ Press: 24 Torr | CAS Common Chemistry |
| 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 |
| LogP | 3.0059000000000013 | RDKit |
| Molar Refractivity | 55.99500000000002 | RDKit |
