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5-Methyl-2-Thiophenecarboxaldehyde
CAS: 13679-70-4 | C6H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13679-70-4
Molecular Formula:
C6H6OS
Molecular Mass:
126.18 g/mol
Names and Synonyms:
5-Methyl-2-Thiophenecarboxaldehyde
2-Thiophenecarboxaldehyde, 5-methyl-
5-Methyl-2-thiophenecarboxaldehyde
5-Methyl-2-formylthiophene
2-Formyl-5-methylthiophene
5-Methylthiophene-2-carbaldehyde
2-Methylthiophene-5-carboxaldehyde
2-Methyl-5-formylthiophene
5-Methyl-2-thiophenealdehyde
5-Methyl-2-thienaldehyde
NSC 87542
5-Methyl-2-thienylcarbaldehyde
5-Methylthiophen-2-carboxaldehyde
Identifiers:
SMILES:
Cc1ccc(C=O)s1
InChI:
InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
Key Properties
Boiling Point
52.5 °C @ Press: 0.7 Torr
CAS Common Chemistry
Melting Point
184-186 °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 | 126.18 g/mol | CAS Common Chemistry |
| 126.013935812 g/mol | RDKit | |
| Boiling Point | 52.5 °C @ Press: 0.7 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 34.4435 | RDKit |
