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Molecule
4-Hydroxy-8-(Trifluoromethyl)-3-Quinolinecarboxylic Acid
CAS: 23779-95-5 · C11H6F3NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23779-95-5
- Molecular Formula
- C11H6F3NO3
- Molecular Mass
- 257.17 g/mol
Identifiers
CAS Registry Number
23779-95-5
SMILES
O=C(O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O
InChI Key
GQZVPBYGGIQINZ-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Hydroxy-8-(Trifluoromethyl)-3-Quinolinecarboxylic Acid Systematic Name
- 3-Quinolinecarboxylic acid, 4-hydroxy-8-(trifluoromethyl)- Synonym
- 4-Hydroxy-8-(trifluoromethyl)-3-quinolinecarboxylic acid Synonym
- NSC 102792 Synonym
- 4-Hydroxy-8-trifluoromethylquinoline-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.17 g/mol | CAS Common Chemistry |
| 257.167 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 |
| 66.37 Ų | chempirical lib | |
| LogP | 2.2451 | RDKit |
| Molar Refractivity | 56.53000000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 257.029977712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 257.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H6F3NO3.
