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2-Chloro-3-Fluoro-5-Methylpyridine
CAS: 34552-15-3 | C6H5ClFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34552-15-3
Molecular Formula:
C6H5ClFN
Molecular Weight:
145.564 g/mol
Names and Synonyms:
2-Chloro-3-Fluoro-5-Methylpyridine
Pyridine, 2-chloro-3-fluoro-5-methyl-
2-Chloro-3-fluoro-5-methylpyridine
6-Chloro-5-fluoro-3-methylpyridine
2-Chloro-3-fluoro-5-picoline
Identifiers:
SMILES:
Cc1cnc(Cl)c(F)c1
InChI:
InChI=1S/C6H5ClFN/c1-4-2-5(8)6(7)9-3-4/h2-3H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.564 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.00945506 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1825200000000002 | RDKit |
| molecular_mass | 145.56 g/mol | Legacy Database |
| cas-boiling-point | 90-92 °C @ Press: 25 Torr None | Legacy Database |
| cas-canonical-smile | FC1=CC(=CN=C1Cl)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H5ClFN/c1-4-2-5(8)6(7)9-3-4/h2-3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XZJURWKNRAGMCG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 29-30 °C None | Legacy Database |
| cas-name | 2-Chloro-3-fluoro-5-methylpyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.942 | RDKit |
