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5-Methyl-2-Thiophenecarboxylic Acid
CAS: 1918-79-2 | C6H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1918-79-2
Molecular Formula:
C6H6O2S
Molecular Weight:
142.179 g/mol
Names and Synonyms:
5-Methyl-2-Thiophenecarboxylic Acid
NSC 89698
2-Methyl-5-thiophenecarboxylic acid
2-Carboxy-5-methylthiophene
5-Methyl-2-thiophenecarboxylic acid
2-Thiophenecarboxylic acid, 5-methyl-
Identifiers:
SMILES:
Cc1ccc(C(=O)O)s1
InChI:
InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)
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 | 142.179 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.008850432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.75472 | RDKit |
| molecular_mass | 142.18 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C=1SC(=CC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=VCNGNQLPFHVODE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 138-139 °C None | Legacy Database |
| cas-name | 5-Methyl-2-thiophenecarboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.015299999999996 | RDKit |
