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3-Chloro-2,5-Difluoropyridine
CAS: 851179-00-5 | C5H2ClF2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
851179-00-5
Molecular Formula:
C5H2ClF2N
Molecular Mass:
149.53 g/mol
Names and Synonyms:
3-Chloro-2,5-Difluoropyridine
Pyridine, 3-chloro-2,5-difluoro-
3-Chloro-2,5-difluoropyridine
Identifiers:
SMILES:
Fc1cnc(F)c(Cl)c1
InChI:
InChI=1S/C5H2ClF2N/c6-4-1-3(7)2-9-5(4)8/h1-2H
Key Properties
Boiling Point
136-137 °C
CAS Common Chemistry
Melting Point
10-12 °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 | 149.53 g/mol | CAS Common Chemistry |
| 149.527 g/mol | RDKit | |
| 148.984383184 g/mol | RDKit | |
| Boiling Point | 136-137 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CN=C(F)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2ClF2N/c6-4-1-3(7)2-9-5(4)8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=ATKDHGGWYZLPPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10-12 °C | CAS Common Chemistry |
| Name | 3-Chloro-2,5-difluoropyridine | 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 | 2.0132000000000003 | RDKit |
| Molar Refractivity | 29.162999999999997 | RDKit |
