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Molecule
Pyridinium Chloride
CAS: 628-13-7 · C5H6ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 628-13-7
- Molecular Formula
- C5H6ClN
- Molecular Mass
- 115.56 g/mol
Identifiers
CAS Registry Number
628-13-7
SMILES
Cl.c1ccncc1
InChI Key
AOJFQRQNPXYVLM-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N.ClH/c1-2-4-6-5-3-1;/h1-5H;1H
Names and Synonyms
- Pyridinium Chloride Synonym
- Pyridine, hydrochloride (1:1) Synonym
- Pyridine, hydrochloride Synonym
- Pyridinium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.56 g/mol | CAS Common Chemistry |
| 115.563 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyridinium_chloride | CAS Common Chemistry |
| Boiling Point | 222 °C | CAS Common Chemistry |
| Canonical SMILES | Cl.N=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N.ClH/c1-2-4-6-5-3-1;/h1-5H;1H | CAS Common Chemistry |
| InChI Key | InChIKey=AOJFQRQNPXYVLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | Pyridinium chloride | 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 | 1.5033999999999998 | RDKit |
| 1.5034 | RDKit | |
| 1.39 | chempirical lib | |
| Molar Refractivity | 31.484999999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 115.01887687199999 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 |
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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 = 115.56 g/mol. Edit any field — others recompute live.
