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4-Methyl-2-Thiazolecarboxylic Acid
CAS: 14542-16-6 | C5H5NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14542-16-6
Molecular Formula:
C5H5NO2S
Molecular Weight:
143.167 g/mol
Names and Synonyms:
4-Methyl-2-Thiazolecarboxylic Acid
2-Thiazolecarboxylic acid, 4-methyl-
4-Methyl-2-thiazolecarboxylic acid
4-Methylthiazole-2-carboxylic acid
4-Methyl-1,3-thiazole-2-carboxylic acid
Identifiers:
SMILES:
Cc1csc(C(=O)O)n1
InChI:
InChI=1S/C5H5NO2S/c1-3-2-9-4(6-3)5(7)8/h2H,1H3,(H,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 143.17 g/mol | Legacy Database |
| cas-boiling-point | 122 °C @ Press: 5 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C1=NC(=CS1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H5NO2S/c1-3-2-9-4(6-3)5(7)8/h2H,1H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=GNGDWDFLILPTKL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 99 °C None | Legacy Database |
| cas-name | 4-Methyl-2-thiazolecarboxylic acid None | Legacy Database |
| LogP | 1.1497200000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.167 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.0040994 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.19 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.81029999999999 | RDKit |
