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2-Chloro-4-Quinolinecarbonyl Chloride
CAS: 2388-32-1 | C10H5Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2388-32-1
Molecular Formula:
C10H5Cl2NO
Molecular Mass:
226.06 g/mol
Names and Synonyms:
2-Chloro-4-Quinolinecarbonyl Chloride
4-Quinolinecarbonyl chloride, 2-chloro-
Cinchoninoyl chloride, 2-chloro-
2-Chloro-4-quinolinecarbonyl chloride
Identifiers:
SMILES:
O=C(Cl)c1cc(Cl)nc2ccccc12
InChI:
InChI=1S/C10H5Cl2NO/c11-9-5-7(10(12)14)6-3-1-2-4-8(6)13-9/h1-5H
Key Properties
Boiling Point
170 °C @ Press: 1.0 Torr
CAS Common Chemistry
Melting Point
89 °C @ Solvent: Benzene
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 | 226.06 g/mol | CAS Common Chemistry |
| 226.062 g/mol | RDKit | |
| 224.97481914 g/mol | RDKit | |
| Boiling Point | 170 °C @ Press: 1.0 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C=C(Cl)N=C2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H5Cl2NO/c11-9-5-7(10(12)14)6-3-1-2-4-8(6)13-9/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=KTMXEEOPGLOPMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2-Chloro-4-quinolinecarbonyl chloride | 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 | 3.2672000000000008 | RDKit |
| Molar Refractivity | 56.936500000000024 | RDKit |
