Back to Search
2-Chloro-6-Methyl-4-(Trifluoromethyl)Pyridine
CAS: 22123-14-4 | C7H5ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22123-14-4
Molecular Formula:
C7H5ClF3N
Molecular Mass:
195.57 g/mol
Names and Synonyms:
2-Chloro-6-Methyl-4-(Trifluoromethyl)Pyridine
Pyridine, 2-chloro-6-methyl-4-(trifluoromethyl)-
2-Chloro-6-methyl-4-(trifluoromethyl)pyridine
2-Chloro-4-trifluoromethyl-6-methylpyridine
Identifiers:
SMILES:
Cc1cc(C(F)(F)F)cc(Cl)n1
InChI:
InChI=1S/C7H5ClF3N/c1-4-2-5(7(9,10)11)3-6(8)12-4/h2-3H,1H3
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 | 195.57 g/mol | CAS Common Chemistry |
| 195.57100000000003 g/mol | RDKit | |
| 195.0062615 g/mol | RDKit | |
| 195.571 g/mol | RDKit | |
| 195.568 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C=1C=C(Cl)N=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClF3N/c1-4-2-5(7(9,10)11)3-6(8)12-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SXLBWNSGCIEART-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-6-methyl-4-(trifluoromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| 1 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.062220000000001 | RDKit |
| 3.0622 | RDKit | |
| 2.79 | chempirical lib | |
| Molar Refractivity | 38.98600000000001 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib |
Related Molecules
Other compounds with formula C7H5ClF3N
2-Chloro-5-(Trifluoromethyl)Aniline
CAS: 121-50-6
Benzenamine, 4-chloro-3-(trifluoromethyl)-
CAS: 320-51-4
5-(Chloromethyl)-2-(Trifluoromethyl)Pyridine
CAS: 386715-33-9
2-Chloro-4-Trifluoromethylaniline
CAS: 39885-50-2
2-Chloro-6-(Trifluoromethyl)Benzenamine
CAS: 433-94-3
Benzenamine, 4-chloro-2-(trifluoromethyl)-
CAS: 445-03-4
