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Molecule
5-(Trifluoromethyl)Pyridine-2-Carboxylic Acid
CAS: 80194-69-0 · C7H4F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80194-69-0
- Molecular Formula
- C7H4F3NO2
- Molecular Mass
- 191.11 g/mol
Identifiers
CAS Registry Number
80194-69-0
SMILES
O=C(O)c1ccc(C(F)(F)F)cn1
InChI Key
NJHGVAYLDHROPT-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)4-1-2-5(6(12)13)11-3-4/h1-3H,(H,12,13)
Names and Synonyms
- 5-(Trifluoromethyl)Pyridine-2-Carboxylic Acid Synonym
- 2-Pyridinecarboxylic acid, 5-(trifluoromethyl)- Synonym
- 5-(Trifluoromethyl)-2-pyridinecarboxylic acid Synonym
- 5-(Trifluoromethyl)pyridine-2-carboxylic acid Synonym
- 5-Trifluoromethylpicolinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.11 g/mol | CAS Common Chemistry |
| 191.10799999999998 g/mol | RDKit | |
| 191.108 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F3NO2/c8-7(9,10)4-1-2-5(6(12)13)11-3-4/h1-3H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NJHGVAYLDHROPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134-135 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | 5-(Trifluoromethyl)pyridine-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| 49.66 Ų | chempirical lib | |
| LogP | 1.7986 | RDKit |
| Molar Refractivity | 36.19830000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 191.019413028 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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200 ppm
180
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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.
External Resources
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MW = 191.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4F3NO2.
