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Molecule
5-Thiazolecarboxaldehyde
CAS: 1003-32-3 · C4H3NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1003-32-3
- Molecular Formula
- C4H3NOS
- Molecular Mass
- 113.14 g/mol
Identifiers
CAS Registry Number
1003-32-3
SMILES
O=Cc1cncs1
InChI Key
ZXRLWHGLEJGMNO-UHFFFAOYSA-N
InChI
InChI=1S/C4H3NOS/c6-2-4-1-5-3-7-4/h1-3H
Names and Synonyms
- 5-Thiazolecarboxaldehyde Systematic Name
- 5-Thiazolecarboxaldehyde Synonym
- 5-Formylthiazole Synonym
- 1,3-Thiazole-5-carboxaldehyde Synonym
- 1,3-Thiazole-5-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.14 g/mol | CAS Common Chemistry |
| 113.14099999999999 g/mol | RDKit | |
| 113.141 g/mol | RDKit | |
| Canonical SMILES | O=CC=1SC=NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3NOS/c6-2-4-1-5-3-7-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ZXRLWHGLEJGMNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229 °C (decomp) | CAS Common Chemistry |
| Name | 5-Thiazolecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| 29.1 Ų | chempirical lib | |
| LogP | 0.9556 | RDKit |
| Molar Refractivity | 27.501499999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 112.993534716 g/mol | RDKit |
| Boiling Point | 90-94 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 113.14 g/mol. Edit any field — others recompute live.
