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Molecule
2-Chloro-6-Methoxyquinoline-3-Carboxaldehyde
CAS: 73568-29-3 · C11H8ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73568-29-3
- Molecular Formula
- C11H8ClNO2
- Molecular Mass
- 221.64 g/mol
Identifiers
CAS Registry Number
73568-29-3
SMILES
COc1ccc2nc(Cl)c(C=O)cc2c1
InChI Key
TZQOMBXDCIPJKW-UHFFFAOYSA-N
InChI
InChI=1S/C11H8ClNO2/c1-15-9-2-3-10-7(5-9)4-8(6-14)11(12)13-10/h2-6H,1H3
Names and Synonyms
- 2-Chloro-6-Methoxyquinoline-3-Carboxaldehyde Synonym
- 3-Quinolinecarboxaldehyde, 2-chloro-6-methoxy- Synonym
- 2-Chloro-6-methoxy-3-quinolinecarboxaldehyde Synonym
- 2-Chloro-6-methoxyquinoline-3-carboxaldehyde Synonym
- 2-Chloro-3-formyl-6-methoxyquinoline Synonym
- 2-Chloro-6-methoxyquinoline-3-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.64 g/mol | CAS Common Chemistry |
| 221.643 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 |
| 38.66 Ų | chempirical lib | |
| LogP | 2.7093000000000007 | RDKit |
| 2.7093 | RDKit | |
| Molar Refractivity | 58.69250000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 221.024356176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 221.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H8ClNO2.
