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3-Benzyl-6-Bromo-2-Methoxyquinoline
CAS: 654655-69-3 | C17H14BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
654655-69-3
Molecular Formula:
C17H14BrNO
Molecular Mass:
328.21 g/mol
Names and Synonyms:
3-Benzyl-6-Bromo-2-Methoxyquinoline
Quinoline, 6-bromo-2-methoxy-3-(phenylmethyl)-
6-Bromo-2-methoxy-3-(phenylmethyl)quinoline
3-Benzyl-6-bromo-2-methoxyquinoline
Identifiers:
SMILES:
COc1nc2ccc(Br)cc2cc1Cc1ccccc1
InChI:
InChI=1S/C17H14BrNO/c1-20-17-14(9-12-5-3-2-4-6-12)10-13-11-15(18)7-8-16(13)19-17/h2-8,10-11H,9H2,1H3
Key Properties
Melting Point
82-83 °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 | 328.21 g/mol | CAS Common Chemistry |
| 328.209 g/mol | RDKit | |
| 327.025876168 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC2=NC(OC)=C(C=C2C1)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14BrNO/c1-20-17-14(9-12-5-3-2-4-6-12)10-13-11-15(18)7-8-16(13)19-17/h2-8,10-11H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WMFHVNYOCKTDMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C | CAS Common Chemistry |
| Name | 3-Benzyl-6-bromo-2-methoxyquinoline | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| LogP | 4.596700000000003 | RDKit |
| Molar Refractivity | 85.24300000000002 | RDKit |
