Back to Search
4-Hydroxy-8-(Trifluoromethyl)-3-Quinolinecarboxylic Acid
CAS: 23779-95-5 | C11H6F3NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23779-95-5
Molecular Formula:
C11H6F3NO3
Molecular Mass:
257.17 g/mol
Names and Synonyms:
4-Hydroxy-8-(Trifluoromethyl)-3-Quinolinecarboxylic Acid
3-Quinolinecarboxylic acid, 4-hydroxy-8-(trifluoromethyl)-
4-Hydroxy-8-(trifluoromethyl)-3-quinolinecarboxylic acid
NSC 102792
4-Hydroxy-8-trifluoromethylquinoline-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O
InChI:
InChI=1S/C11H6F3NO3/c12-11(13,14)7-3-1-2-5-8(7)15-4-6(9(5)16)10(17)18/h1-4H,(H,15,16)(H,17,18)
Key Properties
Melting Point
292 °C @ Solvent: Acetone
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 | 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=CC=C2C(F)(F)F)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C11H6F3NO3/c12-11(13,14)7-3-1-2-5-8(7)15-4-6(9(5)16)10(17)18/h1-4H,(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=GQZVPBYGGIQINZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 292 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | 4-Hydroxy-8-(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 |
