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Molecule
2,3,5,6-Tetrafluoropyridine
CAS: 2875-18-5 · C5HF4N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2875-18-5
- Molecular Formula
- C5HF4N
- Molecular Mass
- 151.06 g/mol
Identifiers
CAS Registry Number
2875-18-5
SMILES
Fc1cc(F)c(F)nc1F
InChI Key
HWIPMBCMGVXOKN-UHFFFAOYSA-N
InChI
InChI=1S/C5HF4N/c6-2-1-3(7)5(9)10-4(2)8/h1H
Names and Synonyms
- 2,3,5,6-Tetrafluoropyridine Systematic Name
- Pyridine, 2,3,5,6-tetrafluoro- Synonym
- 2,3,5,6-Tetrafluoropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.06 g/mol | CAS Common Chemistry |
| 151.062 g/mol | RDKit | |
| Boiling Point | 102 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1N=C(F)C(F)=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C5HF4N/c6-2-1-3(7)5(9)10-4(2)8/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=HWIPMBCMGVXOKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,5,6-Tetrafluoropyridine | 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 | 1.6380000000000001 | RDKit |
| 1.638 | RDKit | |
| 1.73 | chempirical lib | |
| Molar Refractivity | 24.069 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 151.004511912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 151.06 g/mol. Edit any field — others recompute live.
