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Molecule
2-Chloro-4-Quinolinecarboxylic Acid
CAS: 5467-57-2 · C10H6ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5467-57-2
- Molecular Formula
- C10H6ClNO2
- Molecular Mass
- 207.62 g/mol
Identifiers
CAS Registry Number
5467-57-2
SMILES
O=C(O)c1cc(Cl)nc2ccccc12
InChI Key
ICNCOMYUODLTAI-UHFFFAOYSA-N
InChI
InChI=1S/C10H6ClNO2/c11-9-5-7(10(13)14)6-3-1-2-4-8(6)12-9/h1-5H,(H,13,14)
Names and Synonyms
- 2-Chloro-4-Quinolinecarboxylic Acid Systematic Name
- 4-Quinolinecarboxylic acid, 2-chloro- Synonym
- Cinchoninic acid, 2-chloro- Synonym
- 2-Chloro-4-quinolinecarboxylic acid Synonym
- 2-Chloroquinoline-4-carboxylic acid Synonym
- NSC 25654 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.62 g/mol | CAS Common Chemistry |
| 207.616 g/mol | RDKit | |
| 207.613 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=C(Cl)N=C2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6ClNO2/c11-9-5-7(10(13)14)6-3-1-2-4-8(6)12-9/h1-5H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ICNCOMYUODLTAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244 °C | CAS Common Chemistry |
| Name | 2-Chloro-4-quinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| 49.66 Ų | chempirical lib | |
| LogP | 2.586400000000001 | RDKit |
| 2.5864 | RDKit | |
| Molar Refractivity | 53.712300000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 207.008706112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 207.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6ClNO2.
