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Ethyl 4-Hydroxy-6-(Trifluoromethoxy)-3-Quinolinecarboxylate
CAS: 175203-85-7 | C13H10F3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175203-85-7
Molecular Formula:
C13H10F3NO4
Molecular Weight:
301.22 g/mol
Names and Synonyms:
Ethyl 4-Hydroxy-6-(Trifluoromethoxy)-3-Quinolinecarboxylate
3-Quinolinecarboxylic acid, 4-hydroxy-6-(trifluoromethoxy)-, ethyl ester
Ethyl 4-hydroxy-6-(trifluoromethoxy)-3-quinolinecarboxylate
6-Trifluoromethoxy-4-hydroxy-3-ethoxycarbonylquinoline
Identifiers:
SMILES:
CCOC(=O)c1c[nH]c2ccc(OC(F)(F)F)cc2c1=O
InChI:
InChI=1S/C13H10F3NO4/c1-2-20-12(19)9-6-17-10-4-3-7(21-13(14,15)16)5-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 301.22 g/mol | RDKit |
| Exact | Exact Molecular Weight | 301.05619246 g/mol | RDKit |
| Heavy | Heavy Atom Count | 21 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 68.39000000000001 Ų | RDKit |
| Physical Properties | LogP | 2.6034000000000006 | RDKit |
| molecular_mass | 301.22 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(OCC)C1=CN=C2C=CC(OC(F)(F)F)=CC2=C1O | Legacy Database | |
| cas-inchi | InChI=1S/C13H10F3NO4/c1-2-20-12(19)9-6-17-10-4-3-7(21-13(14,15)16)5-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18) | Legacy Database | |
| cas-inchi-key | InChIKey=FLAKCZOPSFMNJL-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Ethyl 4-hydroxy-6-(trifluoromethoxy)-3-quinolinecarboxylate | Legacy Database | |
| Molar | Molar Refractivity | 67.2082 | RDKit |
