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Molecule
3,5-Dichloro-2,4,6-Trifluoropyridine
CAS: 1737-93-5 · C5Cl2F3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1737-93-5
- Molecular Formula
- C5Cl2F3N
- Molecular Mass
- 201.96 g/mol
Identifiers
CAS Registry Number
1737-93-5
SMILES
Fc1nc(F)c(Cl)c(F)c1Cl
InChI Key
PKSORSNCSXBXOT-UHFFFAOYSA-N
InChI
InChI=1S/C5Cl2F3N/c6-1-3(8)2(7)5(10)11-4(1)9
Names and Synonyms
- 3,5-Dichloro-2,4,6-Trifluoropyridine Synonym
- Pyridine, 3,5-dichloro-2,4,6-trifluoro- Synonym
- 3,5-Dichloro-2,4,6-trifluoropyridine Synonym
- 2,4,6-Trifluoro-3,5-dichloropyridine Synonym
- 3,5-Dichlorotrifluoropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.96 g/mol | CAS Common Chemistry |
| 201.962 g/mol | RDKit | |
| 201.956 g/mol | chempirical lib | |
| Boiling Point | 159-160 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1N=C(F)C(Cl)=C(F)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5Cl2F3N/c6-1-3(8)2(7)5(10)11-4(1)9 | CAS Common Chemistry |
| InChI Key | InChIKey=PKSORSNCSXBXOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Dichloro-2,4,6-trifluoropyridine | 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 | 2.8057 | RDKit |
| 2.58 | chempirical lib | |
| Molar Refractivity | 34.131 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.93598902 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
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MW = 201.96 g/mol. Edit any field — others recompute live.
