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Molecule
7-Chloroquinaldine
CAS: 4965-33-7 · C10H8ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4965-33-7
- Molecular Formula
- C10H8ClN
- Molecular Mass
- 177.63 g/mol
Identifiers
CAS Registry Number
4965-33-7
SMILES
Cc1ccc2ccc(Cl)cc2n1
InChI Key
WQZQFYRSYLXBGP-UHFFFAOYSA-N
InChI
InChI=1S/C10H8ClN/c1-7-2-3-8-4-5-9(11)6-10(8)12-7/h2-6H,1H3
Names and Synonyms
- 7-Chloroquinaldine Systematic Name
- Quinoline, 7-chloro-2-methyl- Synonym
- Quinaldine, 7-chloro- Synonym
- 7-Chloro-2-methylquinoline Synonym
- 7-Chloroquinaldine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.63 g/mol | CAS Common Chemistry |
| 177.634 g/mol | RDKit | |
| 177.631 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=2C=CC(=NC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8ClN/c1-7-2-3-8-4-5-9(11)6-10(8)12-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WQZQFYRSYLXBGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74.5-76 °C | CAS Common Chemistry |
| Name | 7-Chloroquinaldine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.196620000000001 | RDKit |
| 3.1966 | RDKit | |
| Molar Refractivity | 51.49000000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 177.034526936 g/mol | RDKit |
| Boiling Point | 280-282 °C @ 761 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 177.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8ClN.
