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2-(Trifluoromethyl)Pyridine
CAS: 368-48-9 | C6H4F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
368-48-9
Molecular Formula:
C6H4F3N
Molecular Mass:
147.10 g/mol
Names and Synonyms:
2-(Trifluoromethyl)Pyridine
Pyridine, 2-(trifluoromethyl)-
2-(Trifluoromethyl)pyridine
Identifiers:
SMILES:
FC(F)(F)c1ccccn1
InChI:
InChI=1S/C6H4F3N/c7-6(8,9)5-3-1-2-4-10-5/h1-4H
Key Properties
Boiling Point
143.0 °C @ Press: 745.5 Torr
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 | 147.10 g/mol | CAS Common Chemistry |
| 147.099 g/mol | RDKit | |
| 147.029583788 g/mol | RDKit | |
| Boiling Point | 143.0 °C @ Press: 745.5 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=NC=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4F3N/c7-6(8,9)5-3-1-2-4-10-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ATRQECRSCHYSNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.1003999999999996 | RDKit |
| Molar Refractivity | 29.238999999999997 | RDKit |
