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4-Hydroxy-6-(Trifluoromethoxy)-3-Quinolinecarboxylic Acid
CAS: 175203-86-8 | C11H6F3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175203-86-8
Molecular Formula:
C11H6F3NO4
Molecular Mass:
273.17 g/mol
Names and Synonyms:
4-Hydroxy-6-(Trifluoromethoxy)-3-Quinolinecarboxylic Acid
3-Quinolinecarboxylic acid, 4-hydroxy-6-(trifluoromethoxy)-
4-Hydroxy-6-(trifluoromethoxy)-3-quinolinecarboxylic acid
Identifiers:
SMILES:
O=C(O)c1c[nH]c2ccc(OC(F)(F)F)cc2c1=O
InChI:
InChI=1S/C11H6F3NO4/c12-11(13,14)19-5-1-2-8-6(3-5)9(16)7(4-15-8)10(17)18/h1-4H,(H,15,16)(H,17,18)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 | 273.17 g/mol | CAS Common Chemistry |
| 273.166 g/mol | RDKit | |
| 273.024892332 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN=C2C=CC(OC(F)(F)F)=CC2=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C11H6F3NO4/c12-11(13,14)19-5-1-2-8-6(3-5)9(16)7(4-15-8)10(17)18/h1-4H,(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=GSUDZUNGTZIKPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Hydroxy-6-(trifluoromethoxy)-3-quinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.38999999999999 Ų | RDKit |
| LogP | 2.1248999999999993 | RDKit |
| Molar Refractivity | 58.21099999999999 | RDKit |
