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Molecule
7-Chloro-4-Hydroxyquinoline-3-Carboxylic Acid
CAS: 86-47-5 · C10H6ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86-47-5
- Molecular Formula
- C10H6ClNO3
- Molecular Mass
- 223.61 g/mol
Identifiers
CAS Registry Number
86-47-5
SMILES
O=C(O)c1c[nH]c2cc(Cl)ccc2c1=O
InChI Key
SACLIBNEKWTDEG-UHFFFAOYSA-N
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)
Names and Synonyms
- 7-Chloro-4-Hydroxyquinoline-3-Carboxylic Acid Systematic Name
- 3-Quinolinecarboxylic acid, 7-chloro-4-hydroxy- Synonym
- 7-Chloro-4-hydroxy-3-quinolinecarboxylic acid Synonym
- 7-Chloro-4-hydroxyquinoline-3-carboxylic acid Synonym
- 4-Hydroxy-7-chloro-3-quinolinecarboxylic acid Synonym
- NSC 27801 Synonym
- NSC 56803 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.61 g/mol | CAS Common Chemistry |
| 223.61499999999998 g/mol | RDKit | |
| 223.615 g/mol | RDKit | |
| 223.612 g/mol | chempirical lib | |
| 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 |
| 66.37 Ų | chempirical lib | |
| LogP | 1.8796999999999997 | RDKit |
| 1.8797 | RDKit | |
| Molar Refractivity | 56.538000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.003620732 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 223.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6ClNO3.
