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Molecule
4-(Trifluoromethyl)Pyridine
CAS: 3796-24-5 · C6H4F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3796-24-5
- Molecular Formula
- C6H4F3N
- Molecular Mass
- 147.10 g/mol
Identifiers
CAS Registry Number
3796-24-5
SMILES
FC(F)(F)c1ccncc1
InChI Key
IIYVNMXPYWIJBL-UHFFFAOYSA-N
InChI
InChI=1S/C6H4F3N/c7-6(8,9)5-1-3-10-4-2-5/h1-4H
Names and Synonyms
- 4-(Trifluoromethyl)Pyridine Synonym
- Pyridine, 4-(trifluoromethyl)- Synonym
- 4-(Trifluoromethyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.10 g/mol | CAS Common Chemistry |
| 147.09900000000002 g/mol | RDKit | |
| 147.099 g/mol | RDKit | |
| Boiling Point | 108-110 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4F3N/c7-6(8,9)5-1-3-10-4-2-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=IIYVNMXPYWIJBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.1003999999999996 | RDKit |
| 2.1004 | RDKit | |
| Molar Refractivity | 29.238999999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 147.029583788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 147.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4F3N.
