Back to Search
6-Trifluoromethylnicotinic Acid
CAS: 231291-22-8 | C7H4F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
231291-22-8
Molecular Formula:
C7H4F3NO2
Molecular Mass:
191.11 g/mol
Names and Synonyms:
6-Trifluoromethylnicotinic Acid
3-Pyridinecarboxylic acid, 6-(trifluoromethyl)-
6-(Trifluoromethyl)-3-pyridinecarboxylic acid
6-Trifluoromethylnicotinic acid
2-Trifluoromethyl-5-pyridinecarboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccc(C(F)(F)F)nc1
InChI:
InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-4(3-11-5)6(12)13/h1-3H,(H,12,13)
Key Properties
Melting Point
188-189 °C @ Solvent: Chloroform, Methanol
CAS Common Chemistry
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 | 191.11 g/mol | CAS Common Chemistry |
| 191.10799999999998 g/mol | RDKit | |
| 191.019413028 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-4(3-11-5)6(12)13/h1-3H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JNYLMODTPLSLIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188-189 °C @ Solvent: Chloroform, Methanol | CAS Common Chemistry |
| Name | 6-Trifluoromethylnicotinic 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 |
| LogP | 1.7986 | RDKit |
| Molar Refractivity | 36.19830000000001 | RDKit |
