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Pyridinium Chloride
CAS: 628-13-7 | C5H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
628-13-7
Molecular Formula:
C5H6ClN
Molecular Weight:
115.563 g/mol
Names and Synonyms:
Pyridinium Chloride
Pyridine, hydrochloride (1:1)
Pyridine, hydrochloride
Pyridinium chloride
Identifiers:
SMILES:
Cl.c1ccncc1
InChI:
InChI=1S/C5H5N.ClH/c1-2-4-6-5-3-1;/h1-5H;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 115.56 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pyridinium_chloride None | Legacy Database |
| cas-boiling-point | 222 °C None | Legacy Database |
| cas-canonical-smile | Cl.N=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H5N.ClH/c1-2-4-6-5-3-1;/h1-5H;1H None | Legacy Database |
| cas-inchi-key | InChIKey=AOJFQRQNPXYVLM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 146 °C None | Legacy Database |
| cas-name | Pyridinium chloride None | Legacy Database |
| wikipedia-name | Pyridinium chloride None | Legacy Database |
| LogP | 1.5033999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.563 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.01887687199999 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 | 31.484999999999992 | RDKit |
