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Molecule
6-Trifluoromethylnicotinic Acid
CAS: 231291-22-8 · C7H4F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 231291-22-8
- Molecular Formula
- C7H4F3NO2
- Molecular Mass
- 191.11 g/mol
Identifiers
CAS Registry Number
231291-22-8
SMILES
O=C(O)c1ccc(C(F)(F)F)nc1
InChI Key
JNYLMODTPLSLIF-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-4(3-11-5)6(12)13/h1-3H,(H,12,13)
Names and Synonyms
- 6-Trifluoromethylnicotinic Acid Systematic Name
- 3-Pyridinecarboxylic acid, 6-(trifluoromethyl)- Synonym
- 6-(Trifluoromethyl)-3-pyridinecarboxylic acid Synonym
- 6-Trifluoromethylnicotinic acid Synonym
- 2-Trifluoromethyl-5-pyridinecarboxylic 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=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 |
| 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
9
8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
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.
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.
