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Molecule
2-Chloro-1-Methylpyridinium 4-Methylbenzenesulfonate (1:1)
CAS: 7403-46-5 · C13H14ClNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7403-46-5
- Molecular Formula
- C13H14ClNO3S
- Molecular Mass
- 299.78 g/mol
Identifiers
CAS Registry Number
7403-46-5
SMILES
C[n+]1ccccc1Cl.Cc1ccc(S(=O)(=O)[O-])cc1
InChI Key
KWNGIKVZXFFZNN-UHFFFAOYSA-M
InChI
InChI=1S/C7H8O3S.C6H7ClN/c1-6-2-4-7(5-3-6)11(8,9)10;1-8-5-3-2-4-6(8)7/h2-5H,1H3,(H,8,9,10);2-5H,1H3/q;+1/p-1
Names and Synonyms
- 2-Chloro-1-Methylpyridinium 4-Methylbenzenesulfonate (1:1) Synonym
- Pyridinium, 2-chloro-1-methyl-, 4-methylbenzenesulfonate (1:1) Synonym
- Pyridinium, 2-chloro-1-methyl-, p-toluenesulfonate Synonym
- Pyridinium, 2-chloro-1-methyl-, salt with 4-methylbenzenesulfonic acid (1:1) Synonym
- 2-Chloro-1-methylpyridinium 4-methylbenzenesulfonate (1:1) Synonym
- NSC 34626 Synonym
- 2-Chloro-1-methylpyridinium p-Toluenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.78 g/mol | CAS Common Chemistry |
| 299.77900000000005 g/mol | RDKit | |
| 299.779 g/mol | RDKit | |
| 299.769 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])C1=CC=C(C=C1)C.ClC=1C=CC=C[N+]1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3S.C6H7ClN/c1-6-2-4-7(5-3-6)11(8,9)10;1-8-5-3-2-4-6(8)7/h2-5H,1H3,(H,8,9,10);2-5H,1H3/q;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=KWNGIKVZXFFZNN-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | 2-Chloro-1-methylpyridinium 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.08 Ų | RDKit |
| LogP | 2.0636200000000002 | RDKit |
| 2.0636 | RDKit | |
| Molar Refractivity | 71.77020000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 299.03829198799997 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 |
|---|
200 ppm
180
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140
120
100
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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 = 299.78 g/mol. Edit any field — others recompute live.
