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Molecule
Quinoline, Hydrochloride
CAS: 530-64-3 · C9H8ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 530-64-3
- Molecular Formula
- C9H8ClN
- Molecular Mass
- 165.62 g/mol
Identifiers
CAS Registry Number
530-64-3
SMILES
Cl.c1ccc2ncccc2c1
InChI Key
PSXRWZBTVAZNSF-UHFFFAOYSA-N
InChI
InChI=1S/C9H7N.ClH/c1-2-6-9-8(4-1)5-3-7-10-9;/h1-7H;1H
Names and Synonyms
- Quinoline, Hydrochloride Synonym
- Quinoline, hydrochloride (1:1) Synonym
- Quinoline, hydrochloride Synonym
- Quinolinium chloride Synonym
- Quinoline monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.62 g/mol | CAS Common Chemistry |
| 165.62300000000002 g/mol | RDKit | |
| 165.623 g/mol | RDKit | |
| Canonical SMILES | Cl.N=1C=CC=C2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7N.ClH/c1-2-6-9-8(4-1)5-3-7-10-9;/h1-7H;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PSXRWZBTVAZNSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217-218 °C | CAS Common Chemistry |
| Name | Quinoline, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.6566 | RDKit |
| Molar Refractivity | 48.99100000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 165.034526936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 165.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8ClN.
