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Ethyl 6-(Trifluoromethyl)-3-Pyridinecarboxylate
CAS: 597532-36-0 | C9H8F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
597532-36-0
Molecular Formula:
C9H8F3NO2
Molecular Mass:
219.16 g/mol
Names and Synonyms:
Ethyl 6-(Trifluoromethyl)-3-Pyridinecarboxylate
3-Pyridinecarboxylic acid, 6-(trifluoromethyl)-, ethyl ester
Ethyl 6-(trifluoromethyl)-3-pyridinecarboxylate
Ethyl 6-trifluoromethylnicotinate
6-Trifluoromethylnicotinic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1ccc(C(F)(F)F)nc1
InChI:
InChI=1S/C9H8F3NO2/c1-2-15-8(14)6-3-4-7(13-5-6)9(10,11)12/h3-5H,2H2,1H3
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 | 219.16 g/mol | CAS Common Chemistry |
| 219.16199999999995 g/mol | RDKit | |
| 219.050713156 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CN=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H8F3NO2/c1-2-15-8(14)6-3-4-7(13-5-6)9(10,11)12/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NRFRJTLIEGYCOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 6-(trifluoromethyl)-3-pyridinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 2.2771 | RDKit |
| Molar Refractivity | 45.195500000000024 | RDKit |
