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Molecule
2-Chloro-4-Quinolinecarbonyl Chloride
CAS: 2388-32-1 · C10H5Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2388-32-1
- Molecular Formula
- C10H5Cl2NO
- Molecular Mass
- 226.06 g/mol
Identifiers
CAS Registry Number
2388-32-1
SMILES
O=C(Cl)c1cc(Cl)nc2ccccc12
InChI Key
KTMXEEOPGLOPMJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H5Cl2NO/c11-9-5-7(10(12)14)6-3-1-2-4-8(6)13-9/h1-5H
Names and Synonyms
- 2-Chloro-4-Quinolinecarbonyl Chloride Systematic Name
- 4-Quinolinecarbonyl chloride, 2-chloro- Synonym
- Cinchoninoyl chloride, 2-chloro- Synonym
- 2-Chloro-4-quinolinecarbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.06 g/mol | CAS Common Chemistry |
| 226.062 g/mol | RDKit | |
| 226.056 g/mol | chempirical lib | |
| 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 |
| 29.43 Ų | chempirical lib | |
| LogP | 3.2672000000000008 | RDKit |
| 3.2672 | RDKit | |
| Molar Refractivity | 56.936500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.97481914 g/mol | RDKit |
| Boiling Point | 170 °C @ 1.0 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
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MW = 226.06 g/mol. Edit any field — others recompute live.
