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3-Chloro-4-(Trifluoromethyl)Pyridine
CAS: 81565-19-7 | C6H3ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81565-19-7
Molecular Formula:
C6H3ClF3N
Molecular Mass:
181.54 g/mol
Names and Synonyms:
3-Chloro-4-(Trifluoromethyl)Pyridine
Pyridine, 3-chloro-4-(trifluoromethyl)-
3-Chloro-4-(trifluoromethyl)pyridine
Identifiers:
SMILES:
FC(F)(F)c1ccncc1Cl
InChI:
InChI=1S/C6H3ClF3N/c7-5-3-11-2-1-4(5)6(8,9)10/h1-3H
Key Properties
Boiling Point
142-144 °C
CAS Common Chemistry
Melting Point
-23--20 °C
CAS Common Chemistry
Density
1.41 g/cm³
CAS Common Chemistry
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 |
| 181.544 g/mol | RDKit | |
| 180.990611436 g/mol | RDKit | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.407 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 142-144 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CN=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClF3N/c7-5-3-11-2-1-4(5)6(8,9)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=YNYROPYZSZBORI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -23--20 °C | CAS Common Chemistry |
| Name | 3-Chloro-4-(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 |
