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Molecule
Pyridinium, 1-Methyl-, Chloride (1:1)
CAS: 7680-73-1 · C6H8ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7680-73-1
- Molecular Formula
- C6H8ClN
- Molecular Mass
- 129.59 g/mol
Identifiers
CAS Registry Number
7680-73-1
SMILES
C[n+]1ccccc1.[Cl-]
InChI Key
QAIGYXWRIHZZAA-UHFFFAOYSA-M
InChI
InChI=1S/C6H8N.ClH/c1-7-5-3-2-4-6-7;/h2-6H,1H3;1H/q+1;/p-1
Names and Synonyms
- Pyridinium, 1-Methyl-, Chloride (1:1) Synonym
- Pyridinium, 1-methyl-, chloride (1:1) Synonym
- Pyridinium, 1-methyl-, chloride Synonym
- 1-Methylpyridinium chloride Synonym
- N-Methylpyridinium chloride Synonym
- Methylpyridinium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.59 g/mol | CAS Common Chemistry |
| 129.58999999999997 g/mol | RDKit | |
| 129.587 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].C=1C=C[N+](=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N.ClH/c1-7-5-3-2-4-6-7;/h2-6H,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QAIGYXWRIHZZAA-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 136-138 °C | CAS Common Chemistry |
| Name | Pyridinium, 1-methyl-, chloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.88 Ų | RDKit |
| LogP | -2.4848999999999988 | RDKit |
| -2.4849 | RDKit | |
| Molar Refractivity | 27.617999999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 129.034526936 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 |
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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 = 129.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8ClN.
