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3-Benzyl-5-(2-Hydroxyethyl)-4-Methylthiazolium Chloride
CAS: 4568-71-2 | C13H16ClNOS
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
4568-71-2
Molecular Formula:
C13H16ClNOS
Molecular Mass:
269.80 g/mol
Names and Synonyms:
3-Benzyl-5-(2-Hydroxyethyl)-4-Methylthiazolium Chloride
Thiazolium, 5-(2-hydroxyethyl)-4-methyl-3-(phenylmethyl)-, chloride (1:1)
Thiazolium, 3-benzyl-5-(2-hydroxyethyl)-4-methyl-, chloride
Thiazolium, 5-(2-hydroxyethyl)-4-methyl-3-(phenylmethyl)-, chloride
3-Benzyl-5-(2-hydroxyethyl)-4-methylthiazolium chloride
3-Benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazolium chloride
5-(2-Hydroxyethyl)-4-methyl-3-(phenylmethyl)thiazolium chloride
3-Benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride
3-Benzyl-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride
3-Benzyl-5-(hydroxyethyl)-4-methylthiazolium chloride
Identifiers:
SMILES:
Cc1c(CCO)sc[n+]1Cc1ccccc1.[Cl-]
InChI:
InChI=1S/C13H16NOS.ClH/c1-11-13(7-8-15)16-10-14(11)9-12-5-3-2-4-6-12;/h2-6,10,15H,7-9H2,1H3;1H/q+1;/p-1
Key Properties
Melting Point
140 °C @ Solvent: Ethanol, Acetone
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 | 269.80 g/mol | CAS Common Chemistry |
| 269.797 g/mol | RDKit | |
| 269.064112812 g/mol | RDKit | |
| Canonical SMILES | [Cl-].OCCC=1SC=[N+](C1C)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16NOS.ClH/c1-11-13(7-8-15)16-10-14(11)9-12-5-3-2-4-6-12;/h2-6,10,15H,7-9H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=IWSVLBKHBJGMAA-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 140 °C @ Solvent: Ethanol, Acetone | CAS Common Chemistry |
| Name | 3-Benzyl-5-(2-hydroxyethyl)-4-methylthiazolium chloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 24.11 Ų | RDKit |
| LogP | -1.0688799999999992 | RDKit |
| Molar Refractivity | 65.58480000000004 | RDKit |
