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Molecule
3-Quinolinecarboxylic Acid, 4-Hydroxy-8-(Trifluoromethyl)-, Ethyl Ester
CAS: 23851-84-5 · C13H10F3NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23851-84-5
- Molecular Formula
- C13H10F3NO3
- Molecular Mass
- 285.22 g/mol
Identifiers
CAS Registry Number
23851-84-5
SMILES
CCOC(=O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O
InChI Key
XSNJFNKOHAUNPO-UHFFFAOYSA-N
InChI
InChI=1S/C13H10F3NO3/c1-2-20-12(19)8-6-17-10-7(11(8)18)4-3-5-9(10)13(14,15)16/h3-6H,2H2,1H3,(H,17,18)
Names and Synonyms
- 3-Quinolinecarboxylic Acid, 4-Hydroxy-8-(Trifluoromethyl)-, Ethyl Ester Systematic Name
- 3-Quinolinecarboxylic acid, 4-hydroxy-8-(trifluoromethyl)-, ethyl ester Synonym
- Ethyl 4-hydroxy-8-(trifluoromethyl)-3-quinolinecarboxylate Synonym
- NSC 103777 Synonym
- 4-Hydroxy-8-(trifluoromethyl)-3-quinolinecarboxylic Acid Ethyl Ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.22 g/mol | CAS Common Chemistry |
| 285.221 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CN=C2C(C=CC=C2C(F)(F)F)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C13H10F3NO3/c1-2-20-12(19)8-6-17-10-7(11(8)18)4-3-5-9(10)13(14,15)16/h3-6H,2H2,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=XSNJFNKOHAUNPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-Quinolinecarboxylic acid, 4-hydroxy-8-(trifluoromethyl)-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.160000000000004 Ų | RDKit |
| 59.16 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 2.7236000000000002 | RDKit |
| 2.7236 | RDKit | |
| Molar Refractivity | 65.52720000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 285.06127784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 |
|---|
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 = 285.22 g/mol. Edit any field — others recompute live.
