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Molecule
5-(Chloromethyl)-2-(Trifluoromethyl)Pyridine
CAS: 386715-33-9 · C7H5ClF3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 386715-33-9
- Molecular Formula
- C7H5ClF3N
- Molecular Mass
- 195.57 g/mol
Identifiers
CAS Registry Number
386715-33-9
SMILES
FC(F)(F)c1ccc(CCl)cn1
InChI Key
PRPAYPBERKUDKO-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClF3N/c8-3-5-1-2-6(12-4-5)7(9,10)11/h1-2,4H,3H2
Names and Synonyms
- 5-(Chloromethyl)-2-(Trifluoromethyl)Pyridine Synonym
- Pyridine, 5-(chloromethyl)-2-(trifluoromethyl)- Synonym
- 5-(Chloromethyl)-2-(trifluoromethyl)pyridine Synonym
- 3-Chloromethyl-6-(trifluoromethyl)pyridine Synonym
- (6-Trifluoromethylpyridin-3-yl)methyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.57 g/mol | CAS Common Chemistry |
| 195.571 g/mol | RDKit | |
| 195.568 g/mol | chempirical lib | |
| 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 2.839200000000001 | RDKit |
| 2.8392 | RDKit | |
| 2.79 | chempirical lib | |
| Molar Refractivity | 38.796000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 195.0062615 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 195.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
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2-Chloro-4-Trifluoromethylaniline
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2-Chloro-6-(Trifluoromethyl)Benzenamine
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Benzenamine, 4-chloro-2-(trifluoromethyl)-
CAS 445-03-4
