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Pyridinium, 1-Methyl-, Chloride (1:1)
CAS: 7680-73-1 | C6H8ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7680-73-1
Molecular Formula:
C6H8ClN
Molecular Weight:
129.58999999999997 g/mol
Names and Synonyms:
Pyridinium, 1-Methyl-, Chloride (1:1)
Pyridinium, 1-methyl-, chloride (1:1)
Pyridinium, 1-methyl-, chloride
1-Methylpyridinium chloride
N-Methylpyridinium chloride
Methylpyridinium chloride
Identifiers:
SMILES:
C[n+]1ccccc1.[Cl-]
InChI:
InChI=1S/C6H8N.ClH/c1-7-5-3-2-4-6-7;/h2-6H,1H3;1H/q+1;/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.58999999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.034526936 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 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 | 3.88 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -2.4848999999999988 | RDKit |
| molecular_mass | 129.59 g/mol | Legacy Database |
| cas-canonical-smile | [Cl-].C=1C=C[N+](=CC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N.ClH/c1-7-5-3-2-4-6-7;/h2-6H,1H3;1H/q+1;/p-1 None | Legacy Database |
| cas-inchi-key | InChIKey=QAIGYXWRIHZZAA-UHFFFAOYSA-M None | Legacy Database |
| cas-melting-point | 136-138 °C None | Legacy Database |
| cas-name | Pyridinium, 1-methyl-, chloride (1:1) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.617999999999988 | RDKit |
