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4-Chloropyridine
CAS: 626-61-9 | C5H4ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
626-61-9
Molecular Formula:
C5H4ClN
Molecular Weight:
113.54699999999998 g/mol
Names and Synonyms:
4-Chloropyridine
Pyridine, 4-chloro-
4-Chloropyridine
γ-Chloropyridine
Identifiers:
SMILES:
Clc1ccncc1
InChI:
InChI=1S/C5H4ClN/c6-5-1-3-7-4-2-5/h1-4H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 113.55 g/mol | Legacy Database |
| cas-boiling-point | 147.5 °C None | Legacy Database |
| cas-canonical-smile | ClC=1C=CN=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H4ClN/c6-5-1-3-7-4-2-5/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=PVMNPAUTCMBOMO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -43.5 °C None | Legacy Database |
| cas-name | 4-Chloropyridine None | Legacy Database |
| LogP | 1.7349999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.54699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.003226808 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.247 | RDKit |
