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7-Chloro-4-Hydroxyquinoline-3-Carboxylic Acid
CAS: 86-47-5 | C10H6ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86-47-5
Molecular Formula:
C10H6ClNO3
Molecular Mass:
223.61 g/mol
Names and Synonyms:
7-Chloro-4-Hydroxyquinoline-3-Carboxylic Acid
3-Quinolinecarboxylic acid, 7-chloro-4-hydroxy-
7-Chloro-4-hydroxy-3-quinolinecarboxylic acid
7-Chloro-4-hydroxyquinoline-3-carboxylic acid
4-Hydroxy-7-chloro-3-quinolinecarboxylic acid
NSC 27801
NSC 56803
Identifiers:
SMILES:
O=C(O)c1c[nH]c2cc(Cl)ccc2c1=O
InChI:
InChI=1S/C10H6ClNO3/c11-5-1-2-6-8(3-5)12-4-7(9(6)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
Key Properties
Melting Point
174-273 °C (decomp)
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 | 223.61 g/mol | CAS Common Chemistry |
| 223.61499999999998 g/mol | RDKit | |
| 223.003620732 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN=C2C=C(Cl)C=CC2=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H6ClNO3/c11-5-1-2-6-8(3-5)12-4-7(9(6)13)10(14)15/h1-4H,(H,12,13)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=SACLIBNEKWTDEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-273 °C (decomp) | CAS Common Chemistry |
| Name | 7-Chloro-4-hydroxyquinoline-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.16 Ų | RDKit |
| LogP | 1.8796999999999997 | RDKit |
| Molar Refractivity | 56.538000000000004 | RDKit |
