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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 Mass:
113.55 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
Key Properties
Boiling Point
147.5 °C
CAS Common Chemistry
Melting Point
-43.5 °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 | 113.55 g/mol | CAS Common Chemistry |
| 113.54699999999998 g/mol | RDKit | |
| 113.003226808 g/mol | RDKit | |
| Boiling Point | 147.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4ClN/c6-5-1-3-7-4-2-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=PVMNPAUTCMBOMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -43.5 °C | CAS Common Chemistry |
| Name | 4-Chloropyridine | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.7349999999999997 | RDKit |
| Molar Refractivity | 29.247 | RDKit |
