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4-Methyl-5-Thiazolecarboxaldehyde
CAS: 82294-70-0 | C5H5NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82294-70-0
Molecular Formula:
C5H5NOS
Molecular Weight:
127.16799999999998 g/mol
Names and Synonyms:
4-Methyl-5-Thiazolecarboxaldehyde
5-Thiazolecarboxaldehyde, 4-methyl-
4-Methyl-5-thiazolecarboxaldehyde
4-Methyl-5-formyl-1,3-thiazole
4-Methyl-5-formylthiazole
4-Methylthiazole-5-carbaldehyde
Identifiers:
SMILES:
Cc1ncsc1C=O
InChI:
InChI=1S/C5H5NOS/c1-4-5(2-7)8-3-6-4/h2-3H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.16799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.00918478 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 29.96 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.26402 | RDKit |
| molecular_mass | 127.17 g/mol | Legacy Database |
| cas-canonical-smile | O=CC=1SC=NC1C None | Legacy Database |
| cas-inchi | InChI=1S/C5H5NOS/c1-4-5(2-7)8-3-6-4/h2-3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JJVIEMFQPALZOZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 75 °C None | Legacy Database |
| cas-name | 4-Methyl-5-thiazolecarboxaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.238499999999995 | RDKit |
