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2-Chloro-6-Methoxyquinoline-3-Carboxaldehyde
CAS: 73568-29-3 | C11H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73568-29-3
Molecular Formula:
C11H8ClNO2
Molecular Mass:
221.64 g/mol
Names and Synonyms:
2-Chloro-6-Methoxyquinoline-3-Carboxaldehyde
3-Quinolinecarboxaldehyde, 2-chloro-6-methoxy-
2-Chloro-6-methoxy-3-quinolinecarboxaldehyde
2-Chloro-6-methoxyquinoline-3-carboxaldehyde
2-Chloro-3-formyl-6-methoxyquinoline
2-Chloro-6-methoxyquinoline-3-carbaldehyde
Identifiers:
SMILES:
COc1ccc2nc(Cl)c(C=O)cc2c1
InChI:
InChI=1S/C11H8ClNO2/c1-15-9-2-3-10-7(5-9)4-8(6-14)11(12)13-10/h2-6H,1H3
Key Properties
Melting Point
143-144 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 | 221.64 g/mol | CAS Common Chemistry |
| 221.643 g/mol | RDKit | |
| 221.024356176 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C2C=C(OC)C=CC2=NC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C11H8ClNO2/c1-15-9-2-3-10-7(5-9)4-8(6-14)11(12)13-10/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TZQOMBXDCIPJKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 2-Chloro-6-methoxyquinoline-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 2.7093000000000007 | RDKit |
| Molar Refractivity | 58.69250000000002 | RDKit |
