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Molecule
2,3,6-Trifluoropyridine
CAS: 3512-18-3 · C5H2F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3512-18-3
- Molecular Formula
- C5H2F3N
- Molecular Mass
- 133.07 g/mol
Identifiers
CAS Registry Number
3512-18-3
SMILES
Fc1ccc(F)c(F)n1
InChI Key
HRLIANGJWPJFKW-UHFFFAOYSA-N
InChI
InChI=1S/C5H2F3N/c6-3-1-2-4(7)9-5(3)8/h1-2H
Names and Synonyms
- 2,3,6-Trifluoropyridine Synonym
- Pyridine, 2,3,6-trifluoro- Synonym
- 2,3,6-Trifluoropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.07 g/mol | CAS Common Chemistry |
| 133.072 g/mol | RDKit | |
| Boiling Point | 115-117 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1N=C(F)C(F)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2F3N/c6-3-1-2-4(7)9-5(3)8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=HRLIANGJWPJFKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C | CAS Common Chemistry |
| Name | 2,3,6-Trifluoropyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.4989 | RDKit |
| 1.44 | chempirical lib | |
| Molar Refractivity | 24.110999999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 133.013933724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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 = 133.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H2F3N.
