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3-Ethyl-5-(2-Hydroxyethyl)-4-Methylthiazolium Bromide
CAS: 54016-70-5 | C8H14BrNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54016-70-5
Molecular Formula:
C8H14BrNOS
Molecular Mass:
252.18 g/mol
Names and Synonyms:
3-Ethyl-5-(2-Hydroxyethyl)-4-Methylthiazolium Bromide
Thiazolium, 3-ethyl-5-(2-hydroxyethyl)-4-methyl-, bromide
3-Ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide
3-Ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium bromide
Thiazolium, 3-ethyl-5-(2-hydroxyethyl)-4-methyl-, bromide (1:1)
Identifiers:
SMILES:
CC[n+]1csc(CCO)c1C.[Br-]
InChI:
InChI=1S/C8H14NOS.BrH/c1-3-9-6-11-8(4-5-10)7(9)2;/h6,10H,3-5H2,1-2H3;1H/q+1;/p-1
Key Properties
Melting Point
85.0-86.5 °C
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 | 252.18 g/mol | CAS Common Chemistry |
| 252.177 g/mol | RDKit | |
| 250.997947168 g/mol | RDKit | |
| Canonical SMILES | [Br-].OCCC=1SC=[N+](C1C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14NOS.BrH/c1-3-9-6-11-8(4-5-10)7(9)2;/h6,10H,3-5H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=BDQRQMLWZJQQKS-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 85.0-86.5 °C | CAS Common Chemistry |
| Name | 3-Ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.11 Ų | RDKit |
| LogP | -2.097279999999998 | RDKit |
| Molar Refractivity | 45.714800000000025 | RDKit |
