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Molecule
4-Chloropyridine Hydrochloride
CAS: 7379-35-3 · C5H5Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7379-35-3
- Molecular Formula
- C5H5Cl2N
- Molecular Mass
- 150.01 g/mol
Identifiers
CAS Registry Number
7379-35-3
SMILES
Cl.Clc1ccncc1
InChI Key
XGAFCCUNHIMIRV-UHFFFAOYSA-N
InChI
InChI=1S/C5H4ClN.ClH/c6-5-1-3-7-4-2-5;/h1-4H;1H
Names and Synonyms
- 4-Chloropyridine Hydrochloride Synonym
- Pyridine, 4-chloro-, hydrochloride (1:1) Synonym
- Pyridine, 4-chloro-, hydrochloride Synonym
- TH 336N Synonym
- TH 336 Synonym
- 4-Chloropyridine hydrochloride Synonym
- 4-Chloropyridinium monohydrochloride Synonym
- 4-Chlorpyridinium hydrochloride Synonym
- 4-Chloropyridine-HCl Synonym
- 4-Chloropyridinium chloride Synonym
- 4-Chloropyridinium hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.01 g/mol | CAS Common Chemistry |
| 150.008 g/mol | RDKit | |
| 150.002 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4ClN.ClH/c6-5-1-3-7-4-2-5;/h1-4H;1H | CAS Common Chemistry |
| InChI Key | InChIKey=XGAFCCUNHIMIRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223 °C | CAS Common Chemistry |
| Name | 4-Chloropyridine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.1567999999999996 | RDKit |
| 2.1568 | RDKit | |
| 1.96 | chempirical lib | |
| Molar Refractivity | 36.49500000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 148.97990452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 150.01 g/mol. Edit any field — others recompute live.
