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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 Mass:
112.15 g/mol
Names and Synonyms:
Thiophene-2-Carboxaldehyde
2-Thiophenecarboxaldehyde
α-Thiophenecarboxaldehyde
2-Formylthiophene
2-Thiophenealdehyde
α-Formylthiophene
2-Thienylcarboxaldehyde
2-Thienylaldehyde
Thiophene-2-carbaldehyde
2-Thienaldehyde
2-Formylthiofuran
α-Thiophenaldehyde
NSC 2162
2-Thiofurancarboxaldehyde
Thiophene-o-carboxaldehyde
Thiofurfural
2-Thienylcarbaldehyde
Thiophene-2-carboxaldehyde
2-Thiophenaldehyde
Thiophen-2-carbaldehyde
Identifiers:
SMILES:
O=Cc1cccs1
InChI:
InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
Key Properties
Boiling Point
197 °C
CAS Common Chemistry
Melting Point
150-151 °C
CAS Common Chemistry
Density
1.28 g/cm³
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 |
| 112.15299999999999 g/mol | RDKit | |
| 111.998285748 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.2800 g/cm3 @ Temp: 244 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiophene-2-carboxaldehyde | CAS Common Chemistry |
| Boiling Point | 197 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=CNUDBTRUORMMPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C | CAS Common Chemistry |
| Name | 2-Thiophenecarboxaldehyde | CAS Common Chemistry |
| Thiophene-2-carboxaldehyde | 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 | 29.70649999999999 | RDKit |
