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3,5-Dichloro-2-Fluoropyridine
CAS: 823-56-3 | C5H2Cl2FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
823-56-3
Molecular Formula:
C5H2Cl2FN
Molecular Mass:
165.98 g/mol
Names and Synonyms:
3,5-Dichloro-2-Fluoropyridine
Pyridine, 3,5-dichloro-2-fluoro-
3,5-Dichloro-2-fluoropyridine
2-Fluoro-3,5-dichloropyridine
Identifiers:
SMILES:
Fc1ncc(Cl)cc1Cl
InChI:
InChI=1S/C5H2Cl2FN/c6-3-1-4(7)5(8)9-2-3/h1-2H
Key Properties
Boiling Point
173-174 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
38-39 °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 | 165.98 g/mol | CAS Common Chemistry |
| 165.982 g/mol | RDKit | |
| 164.954832644 g/mol | RDKit | |
| Boiling Point | 173-174 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=NC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5H2Cl2FN/c6-3-1-4(7)5(8)9-2-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=FHQWUIZMJXPGRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38-39 °C | CAS Common Chemistry |
| Name | 3,5-Dichloro-2-fluoropyridine | 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 |
| LogP | 2.5275 | RDKit |
| Molar Refractivity | 34.215 | RDKit |
