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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
Names and Synonyms:
4-Chloroquinoline
Quinoline, 4-chloro-
4-Chloroquinoline
NSC 96902
Identifiers:
SMILES:
Clc1ccnc2ccccc12
InChI:
InChI=1S/C9H6ClN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
Key Properties
Boiling Point
262 °C
CAS Common Chemistry
Melting Point
34.5 °C
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 | 163.61 g/mol | CAS Common Chemistry |
| 163.607 g/mol | RDKit | |
| 163.018876872 g/mol | RDKit | |
| 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 |
| LogP | 2.8882000000000003 | RDKit |
| Molar Refractivity | 46.753000000000014 | RDKit |
