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4-Hydroxy-7-(Trifluoromethyl)-3-Quinolinecarboxylic Acid
CAS: 574-92-5 | C11H6F3NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
574-92-5
Molecular Formula:
C11H6F3NO3
Molecular Mass:
257.17 g/mol
Names and Synonyms:
4-Hydroxy-7-(Trifluoromethyl)-3-Quinolinecarboxylic Acid
3-Quinolinecarboxylic acid, 4-hydroxy-7-(trifluoromethyl)-
4-Hydroxy-7-(trifluoromethyl)-3-quinolinecarboxylic acid
3-Carboxy-4-hydroxy-7-trifluoromethylquinoline
7-Trifluoromethyl-4-hydroxyquinoline-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O
InChI:
InChI=1S/C11H6F3NO3/c12-11(13,14)5-1-2-6-8(3-5)15-4-7(9(6)16)10(17)18/h1-4H,(H,15,16)(H,17,18)
Key Properties
Melting Point
250 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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3
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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 |
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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 | 257.17 g/mol | CAS Common Chemistry |
| 257.167 g/mol | RDKit | |
| 257.029977712 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN=C2C=C(C=CC2=C1O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H6F3NO3/c12-11(13,14)5-1-2-6-8(3-5)15-4-7(9(6)16)10(17)18/h1-4H,(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=BIRIVPOTERXIOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250 °C (decomp) | CAS Common Chemistry |
| Name | 4-Hydroxy-7-(trifluoromethyl)-3-quinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 2.2451 | RDKit |
| Molar Refractivity | 56.53000000000001 | RDKit |
