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Molecule
Pentafluoropyridine
CAS: 700-16-3 · C5F5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 700-16-3
- Molecular Formula
- C5F5N
- Molecular Mass
- 169.05 g/mol
Identifiers
CAS Registry Number
700-16-3
SMILES
Fc1nc(F)c(F)c(F)c1F
InChI Key
XTGOWLIKIQLYRG-UHFFFAOYSA-N
InChI
InChI=1S/C5F5N/c6-1-2(7)4(9)11-5(10)3(1)8
Names and Synonyms
- Pentafluoropyridine Common Name
- Pyridine, 2,3,4,5,6-pentafluoro- Synonym
- Pyridine, pentafluoro- Synonym
- 2,3,4,5,6-Pentafluoropyridine Synonym
- Pentafluoropyridine Synonym
- Perfluoropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.05 g/mol | CAS Common Chemistry |
| 169.052 g/mol | RDKit | |
| Boiling Point | 83.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1N=C(F)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C5F5N/c6-1-2(7)4(9)11-5(10)3(1)8 | CAS Common Chemistry |
| InChI Key | InChIKey=XTGOWLIKIQLYRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -42 °C | CAS Common Chemistry |
| Name | Pentafluoropyridine | 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 | 1.7771 | RDKit |
| Molar Refractivity | 24.027000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.9950901 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 169.05 g/mol. Edit any field — others recompute live.
