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3-Methyl-2-Thiophenecarboxaldehyde
CAS: 5834-16-2 | C6H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5834-16-2
Molecular Formula:
C6H6OS
Molecular Weight:
126.17999999999999 g/mol
Names and Synonyms:
3-Methyl-2-Thiophenecarboxaldehyde
3-Methylthiophene-2-carbaldehyde
3-Methyl-2-formylthiophene
2-Formyl-3-methylthiophene
3-Methylthiophene-2-aldehyde
3-Methyl-2-thiophenecarboxaldehyde
2-Thiophenecarboxaldehyde, 3-methyl-
Identifiers:
SMILES:
Cc1ccsc1C=O
InChI:
InChI=1S/C6H6OS/c1-5-2-3-8-6(5)4-7/h2-4H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.17999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.013935812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.86902 | RDKit |
| molecular_mass | 126.18 g/mol | Legacy Database |
| cas-boiling-point | 65 °C @ Press: 2.2 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=1SC=CC1C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6OS/c1-5-2-3-8-6(5)4-7/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BSQKBHXYEKVKMN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 260-262 °C None | Legacy Database |
| cas-name | 3-Methyl-2-thiophenecarboxaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.4435 | RDKit |
