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3-Thiophenecarboxaldehyde
CAS: 498-62-4 | C5H4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
498-62-4
Molecular Formula:
C5H4OS
Molecular Mass:
112.15 g/mol
Names and Synonyms:
3-Thiophenecarboxaldehyde
3-Thiophenecarboxaldehyde
3-Formylthiophene
3-Thiophenecarbaldehyde
3-Thiophenealdehyde
3-Thienylcarboxaldehyde
3-Thienaldehyde
Thiophen-3-aldehyde
NSC 172858
Thiofuran-3-carboxaldehyde
Identifiers:
SMILES:
O=Cc1ccsc1
InChI:
InChI=1S/C5H4OS/c6-3-5-1-2-7-4-5/h1-4H
Key Properties
Boiling Point
86.7 °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 | 112.15 g/mol | CAS Common Chemistry |
| 112.15299999999998 g/mol | RDKit | |
| 111.998285748 g/mol | RDKit | |
| Boiling Point | 86.7 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4OS/c6-3-5-1-2-7-4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=RBIGKSZIQCTIJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Thiophenecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.5606 | RDKit |
| Molar Refractivity | 29.706499999999995 | RDKit |
