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2-Chloro-1-Methylpyridinium Iodide
CAS: 14338-32-0 | C6H7ClIN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14338-32-0
Molecular Formula:
C6H7ClIN
Molecular Mass:
255.49 g/mol
Names and Synonyms:
2-Chloro-1-Methylpyridinium Iodide
Pyridinium, 2-chloro-1-methyl-, iodide (1:1)
Pyridinium, 2-chloro-1-methyl-, iodide
2-Chloro-N-methylpyridinium iodide
2-Chloropyridine methiodide
2-Chloro-1-methylpyridinium iodide
2-Chloropyridinium iodomethylate
1-Methyl-2-chloropyridinium iodide
N-Methyl-2-chloropyridinium iodide
Mukaiyama's reagent
Mukaiyama reagent
2-Chloro-1-methylpyridin-1-ium iodide
Identifiers:
SMILES:
C[n+]1ccccc1Cl.[I-]
InChI:
InChI=1S/C6H7ClN.HI/c1-8-5-3-2-4-6(8)7;/h2-5H,1H3;1H/q+1;/p-1
Key Properties
Melting Point
200 °C (decomp)
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.49 g/mol | CAS Common Chemistry |
| 255.486 g/mol | RDKit | |
| 254.931174904 g/mol | RDKit | |
| Canonical SMILES | [I-].ClC=1C=CC=C[N+]1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7ClN.HI/c1-8-5-3-2-4-6(8)7;/h2-5H,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ABFPKTQEQNICFT-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 200 °C (decomp) | CAS Common Chemistry |
| Name | 2-Chloro-1-methylpyridinium iodide | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | -1.8314999999999988 | RDKit |
| Molar Refractivity | 32.62799999999999 | RDKit |
