Back to Search
3-(Trifluoromethyl)Pyridine
CAS: 3796-23-4 | C6H4F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3796-23-4
Molecular Formula:
C6H4F3N
Molecular Weight:
147.099 g/mol
Names and Synonyms:
3-(Trifluoromethyl)Pyridine
Pyridine, 3-(trifluoromethyl)-
3-(Trifluoromethyl)pyridine
5-(Trifluoromethyl)pyridine
Identifiers:
SMILES:
FC(F)(F)c1cccnc1
InChI:
InChI=1S/C6H4F3N/c7-6(8,9)5-2-1-3-10-4-5/h1-4H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.10 g/mol | Legacy Database |
| cas-boiling-point | 114 °C None | Legacy Database |
| cas-canonical-smile | FC(F)(F)C=1C=NC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H4F3N/c7-6(8,9)5-2-1-3-10-4-5/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=JTZSFNHHVULOGJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(Trifluoromethyl)pyridine None | Legacy Database |
| LogP | 2.1003999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.099 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.029583788 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.238999999999997 | RDKit |
