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Molecule
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
Identifiers
CAS Registry Number
626-61-9
SMILES
Clc1ccncc1
InChI Key
PVMNPAUTCMBOMO-UHFFFAOYSA-N
InChI
InChI=1S/C5H4ClN/c6-5-1-3-7-4-2-5/h1-4H
Names and Synonyms
- 4-Chloropyridine Synonym
- Pyridine, 4-chloro- Synonym
- 4-Chloropyridine Synonym
- γ-Chloropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.55 g/mol | CAS Common Chemistry |
| 113.54699999999998 g/mol | RDKit | |
| 113.547 g/mol | RDKit | |
| 113.544 g/mol | chempirical lib | |
| 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 1.7349999999999997 | RDKit |
| 1.735 | RDKit | |
| Molar Refractivity | 29.247 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 113.003226808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 113.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4ClN.
