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2-Chloro-3-(Trifluoromethyl)Pyridine
CAS: 65753-47-1 | C6H3ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65753-47-1
Molecular Formula:
C6H3ClF3N
Molecular Mass:
181.54 g/mol
Names and Synonyms:
2-Chloro-3-(Trifluoromethyl)Pyridine
Pyridine, 2-chloro-3-(trifluoromethyl)-
2-Chloro-3-(trifluoromethyl)pyridine
3-Trifluoromethyl-2-chloropyridine
Identifiers:
SMILES:
FC(F)(F)c1cccnc1Cl
InChI:
InChI=1S/C6H3ClF3N/c7-5-4(6(8,9)10)2-1-3-11-5/h1-3H
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 | 181.54 g/mol | CAS Common Chemistry |
| 181.54399999999998 g/mol | RDKit | |
| 180.990611436 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=CN=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClF3N/c7-5-4(6(8,9)10)2-1-3-11-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=RXATZPCCMYMPME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-3-(trifluoromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.7538 | RDKit |
| Molar Refractivity | 34.24900000000001 | RDKit |
