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Molecule
5-Methyl-2-Thiophenecarboxaldehyde
CAS: 13679-70-4 · C6H6OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13679-70-4
- Molecular Formula
- C6H6OS
- Molecular Mass
- 126.18 g/mol
Identifiers
CAS Registry Number
13679-70-4
SMILES
Cc1ccc(C=O)s1
InChI Key
VAUMDUIUEPIGHM-UHFFFAOYSA-N
InChI
InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
Names and Synonyms
- 5-Methyl-2-Thiophenecarboxaldehyde Systematic Name
- 2-Thiophenecarboxaldehyde, 5-methyl- Synonym
- 5-Methyl-2-thiophenecarboxaldehyde Synonym
- 5-Methyl-2-formylthiophene Synonym
- 2-Formyl-5-methylthiophene Synonym
- 5-Methylthiophene-2-carbaldehyde Synonym
- 2-Methylthiophene-5-carboxaldehyde Synonym
- 2-Methyl-5-formylthiophene Synonym
- 5-Methyl-2-thiophenealdehyde Synonym
- 5-Methyl-2-thienaldehyde Synonym
- NSC 87542 Synonym
- 5-Methyl-2-thienylcarbaldehyde Synonym
- 5-Methylthiophen-2-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.18 g/mol | CAS Common Chemistry |
| 126.173 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=1SC(=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VAUMDUIUEPIGHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-186 °C | CAS Common Chemistry |
| Name | 5-Methyl-2-thiophenecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.86902 | RDKit |
| 1.869 | RDKit | |
| Molar Refractivity | 34.4435 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 126.013935812 g/mol | RDKit |
| Boiling Point | 52.5 °C @ 0.7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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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MW = 126.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6OS.
