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Molecule
Thiophene-2-Carboxaldehyde
CAS: 98-03-3 · C5H4OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-03-3
- Molecular Formula
- C5H4OS
- Molecular Mass
- 112.15 g/mol
Identifiers
CAS Registry Number
98-03-3
SMILES
O=Cc1cccs1
InChI Key
CNUDBTRUORMMPA-UHFFFAOYSA-N
InChI
InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
Names and Synonyms
- Thiophene-2-Carboxaldehyde Common Name
- 2-Thiophenecarboxaldehyde Synonym
- α-Thiophenecarboxaldehyde Synonym
- 2-Formylthiophene Synonym
- 2-Thiophenealdehyde Synonym
- α-Formylthiophene Synonym
- 2-Thienylcarboxaldehyde Synonym
- 2-Thienylaldehyde Synonym
- Thiophene-2-carbaldehyde Synonym
- 2-Thienaldehyde Synonym
- 2-Formylthiofuran Synonym
- α-Thiophenaldehyde Synonym
- NSC 2162 Synonym
- 2-Thiofurancarboxaldehyde Synonym
- Thiophene-o-carboxaldehyde Synonym
- Thiofurfural Synonym
- 2-Thienylcarbaldehyde Synonym
- Thiophene-2-carboxaldehyde Synonym
- 2-Thiophenaldehyde Synonym
- Thiophen-2-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.15 g/mol | CAS Common Chemistry |
| 112.15299999999999 g/mol | RDKit | |
| 112.153 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.2800 g/cm3 @ 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 |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 111.998285748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 112.15 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4OS.
