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3,5-Dichloro-2,4,6-Trifluoropyridine
CAS: 1737-93-5 | C5Cl2F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1737-93-5
Molecular Formula:
C5Cl2F3N
Molecular Mass:
201.96 g/mol
Names and Synonyms:
3,5-Dichloro-2,4,6-Trifluoropyridine
Pyridine, 3,5-dichloro-2,4,6-trifluoro-
3,5-Dichloro-2,4,6-trifluoropyridine
2,4,6-Trifluoro-3,5-dichloropyridine
3,5-Dichlorotrifluoropyridine
Identifiers:
SMILES:
Fc1nc(F)c(Cl)c(F)c1Cl
InChI:
InChI=1S/C5Cl2F3N/c6-1-3(8)2(7)5(10)11-4(1)9
Key Properties
Boiling Point
159-160 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.96 g/mol | CAS Common Chemistry |
| 201.962 g/mol | RDKit | |
| 200.93598902 g/mol | RDKit | |
| 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 |
| LogP | 2.8057 | RDKit |
| Molar Refractivity | 34.131 | RDKit |
