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Thiophene-2-Carboxaldehyde
CAS: 98-03-3 | C5H4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-03-3
Molecular Formula:
C5H4OS
Molecular Weight:
112.15299999999999 g/mol
Names and Synonyms:
Thiophene-2-Carboxaldehyde
Thiophen-2-carbaldehyde
2-Thiophenaldehyde
Thiophene-2-carboxaldehyde
2-Thienylcarbaldehyde
Thiofurfural
Thiophene-o-carboxaldehyde
2-Thiofurancarboxaldehyde
NSC 2162
α-Thiophenaldehyde
2-Formylthiofuran
2-Thienaldehyde
Thiophene-2-carbaldehyde
2-Thienylaldehyde
2-Thienylcarboxaldehyde
α-Formylthiophene
2-Thiophenealdehyde
2-Formylthiophene
α-Thiophenecarboxaldehyde
2-Thiophenecarboxaldehyde
Identifiers:
SMILES:
O=Cc1cccs1
InChI:
InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
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 |
|---|---|---|
| cas-boiling-point | 197 °C None | Legacy Database |
| cas-canonical-smile | O=CC=1SC=CC1 None | Legacy Database |
| molecular_mass | 112.15 g/mol | Legacy Database |
| density | 1.28 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thiophene-2-carboxaldehyde None | Legacy Database |
| cas-density | 1.2800 g/cm3 @ Temp: 244 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=CNUDBTRUORMMPA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 150-151 °C None | Legacy Database |
| cas-name | 2-Thiophenecarboxaldehyde None | Legacy Database |
| wikipedia-name | Thiophene-2-carboxaldehyde None | Legacy Database |
| LogP | 1.5606 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.15299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.998285748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.70649999999999 | RDKit |
