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Molecule
Ethyl 6-(Trifluoromethyl)-3-Pyridinecarboxylate
CAS: 597532-36-0 · C9H8F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 597532-36-0
- Molecular Formula
- C9H8F3NO2
- Molecular Mass
- 219.16 g/mol
Identifiers
CAS Registry Number
597532-36-0
SMILES
CCOC(=O)c1ccc(C(F)(F)F)nc1
InChI Key
NRFRJTLIEGYCOA-UHFFFAOYSA-N
InChI
InChI=1S/C9H8F3NO2/c1-2-15-8(14)6-3-4-7(13-5-6)9(10,11)12/h3-5H,2H2,1H3
Names and Synonyms
- Ethyl 6-(Trifluoromethyl)-3-Pyridinecarboxylate Synonym
- 3-Pyridinecarboxylic acid, 6-(trifluoromethyl)-, ethyl ester Synonym
- Ethyl 6-(trifluoromethyl)-3-pyridinecarboxylate Synonym
- Ethyl 6-trifluoromethylnicotinate Synonym
- 6-Trifluoromethylnicotinic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.16 g/mol | CAS Common Chemistry |
| 219.16199999999995 g/mol | RDKit | |
| 219.162 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 |
| 38.66 Ų | chempirical lib | |
| LogP | 2.2771 | RDKit |
| 2.12 | chempirical lib | |
| Molar Refractivity | 45.195500000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 219.050713156 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 219.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8F3NO2.
