Back to Search
5-Acetyl-2-Thiophenecarboxylic Acid
CAS: 4066-41-5 | C7H6O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4066-41-5
Molecular Formula:
C7H6O3S
Molecular Mass:
170.19 g/mol
Names and Synonyms:
5-Acetyl-2-Thiophenecarboxylic Acid
2-Thiophenecarboxylic acid, 5-acetyl-
5-Acetyl-2-thiophenecarboxylic acid
5-Carboxy-2-acetylthiophene
Identifiers:
SMILES:
CC(=O)c1ccc(C(=O)O)s1
InChI:
InChI=1S/C7H6O3S/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3H,1H3,(H,9,10)
Key Properties
Melting Point
142-143 °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 | 170.19 g/mol | CAS Common Chemistry |
| 170.189 g/mol | RDKit | |
| 170.003765052 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1SC(=CC1)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O3S/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LIKIMWYKJUFVJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142-143 °C | CAS Common Chemistry |
| Name | 5-Acetyl-2-thiophenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 1.6489000000000003 | RDKit |
| Molar Refractivity | 41.28280000000001 | RDKit |
