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2-Chloro-8-Methylquinoline-3-Carboxaldehyde
CAS: 73568-26-0 | C11H8ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73568-26-0
Molecular Formula:
C11H8ClNO
Molecular Mass:
205.64 g/mol
Names and Synonyms:
2-Chloro-8-Methylquinoline-3-Carboxaldehyde
3-Quinolinecarboxaldehyde, 2-chloro-8-methyl-
2-Chloro-8-methyl-3-quinolinecarboxaldehyde
2-Chloro-3-formyl-8-methylquinoline
2-Chloro-8-methyl-3-quinolinecarbaldehyde
2-Chloro-8-methylquinoline-3-carboxaldehyde
Identifiers:
SMILES:
Cc1cccc2cc(C=O)c(Cl)nc12
InChI:
InChI=1S/C11H8ClNO/c1-7-3-2-4-8-5-9(6-14)11(12)13-10(7)8/h2-6H,1H3
Key Properties
Melting Point
138 °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
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 | 205.64 g/mol | CAS Common Chemistry |
| 205.64399999999998 g/mol | RDKit | |
| 205.029441556 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C2C=CC=C(C2=NC1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H8ClNO/c1-7-3-2-4-8-5-9(6-14)11(12)13-10(7)8/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YPBRSXNRWFUUOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 2-Chloro-8-methylquinoline-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| LogP | 3.009120000000001 | RDKit |
| Molar Refractivity | 56.87750000000001 | RDKit |
