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Molecule
3-Chloro-4-(Trifluoromethyl)Pyridine
CAS: 81565-19-7 · C6H3ClF3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81565-19-7
- Molecular Formula
- C6H3ClF3N
- Molecular Mass
- 181.54 g/mol
Identifiers
CAS Registry Number
81565-19-7
SMILES
FC(F)(F)c1ccncc1Cl
InChI Key
YNYROPYZSZBORI-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClF3N/c7-5-3-11-2-1-4(5)6(8,9)10/h1-3H
Names and Synonyms
- 3-Chloro-4-(Trifluoromethyl)Pyridine Synonym
- Pyridine, 3-chloro-4-(trifluoromethyl)- Synonym
- 3-Chloro-4-(trifluoromethyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.54 g/mol | CAS Common Chemistry |
| 181.544 g/mol | RDKit | |
| 181.541 g/mol | chempirical lib | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.407 g/cm3 @ 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 2.7538 | RDKit |
| Molar Refractivity | 34.24900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 180.990611436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 181.54 g/mol; density = 1.410 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3ClF3N.
