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Molecule
4-Chloroquinoline
CAS: 611-35-8 · C9H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 611-35-8
- Molecular Formula
- C9H6ClN
- Molecular Mass
- 163.61 g/mol
Identifiers
CAS Registry Number
611-35-8
SMILES
Clc1ccnc2ccccc12
InChI Key
KNDOFJFSHZCKGT-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
Names and Synonyms
- 4-Chloroquinoline Systematic Name
- Quinoline, 4-chloro- Synonym
- 4-Chloroquinoline Synonym
- NSC 96902 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.61 g/mol | CAS Common Chemistry |
| 163.607 g/mol | RDKit | |
| 163.604 g/mol | chempirical lib | |
| Boiling Point | 262 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CN=C2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6ClN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=KNDOFJFSHZCKGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34.5 °C | CAS Common Chemistry |
| Name | 4-Chloroquinoline | 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 | 2.8882000000000003 | RDKit |
| 2.8882 | RDKit | |
| Molar Refractivity | 46.753000000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 163.018876872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 163.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6ClN.
