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5-(Chloromethyl)-2-(Trifluoromethyl)Pyridine
CAS: 386715-33-9 | C7H5ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
386715-33-9
Molecular Formula:
C7H5ClF3N
Molecular Mass:
195.57 g/mol
Names and Synonyms:
5-(Chloromethyl)-2-(Trifluoromethyl)Pyridine
Pyridine, 5-(chloromethyl)-2-(trifluoromethyl)-
5-(Chloromethyl)-2-(trifluoromethyl)pyridine
3-Chloromethyl-6-(trifluoromethyl)pyridine
(6-Trifluoromethylpyridin-3-yl)methyl chloride
Identifiers:
SMILES:
FC(F)(F)c1ccc(CCl)cn1
InChI:
InChI=1S/C7H5ClF3N/c8-3-5-1-2-6(12-4-5)7(9,10)11/h1-2,4H,3H2
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 |
| 195.571 g/mol | RDKit | |
| 195.0062615 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=NC=C(C=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClF3N/c8-3-5-1-2-6(12-4-5)7(9,10)11/h1-2,4H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PRPAYPBERKUDKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(Chloromethyl)-2-(trifluoromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.839200000000001 | RDKit |
| Molar Refractivity | 38.796000000000014 | RDKit |
