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Molecule
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
Identifiers
CAS Registry Number
14338-32-0
SMILES
C[n+]1ccccc1Cl.[I-]
InChI Key
ABFPKTQEQNICFT-UHFFFAOYSA-M
InChI
InChI=1S/C6H7ClN.HI/c1-8-5-3-2-4-6(8)7;/h2-5H,1H3;1H/q+1;/p-1
Names and Synonyms
- 2-Chloro-1-Methylpyridinium Iodide Systematic Name
- Pyridinium, 2-chloro-1-methyl-, iodide (1:1) Synonym
- Pyridinium, 2-chloro-1-methyl-, iodide Synonym
- 2-Chloro-N-methylpyridinium iodide Synonym
- 2-Chloropyridine methiodide Synonym
- 2-Chloro-1-methylpyridinium iodide Synonym
- 2-Chloropyridinium iodomethylate Synonym
- 1-Methyl-2-chloropyridinium iodide Synonym
- N-Methyl-2-chloropyridinium iodide Synonym
- Mukaiyama's reagent Synonym
- Mukaiyama reagent Synonym
- 2-Chloro-1-methylpyridin-1-ium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.49 g/mol | CAS Common Chemistry |
| 255.486 g/mol | RDKit | |
| 255.483 g/mol | chempirical lib | |
| 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 |
| -1.8315 | RDKit | |
| Molar Refractivity | 32.62799999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 254.931174904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 255.49 g/mol. Edit any field — others recompute live.
