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Molecule
5-Acetyl-2-Thiophenecarboxylic Acid
CAS: 4066-41-5 · C7H6O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4066-41-5
- Molecular Formula
- C7H6O3S
- Molecular Mass
- 170.19 g/mol
Identifiers
CAS Registry Number
4066-41-5
SMILES
CC(=O)c1ccc(C(=O)O)s1
InChI Key
LIKIMWYKJUFVJP-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O3S/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3H,1H3,(H,9,10)
Names and Synonyms
- 5-Acetyl-2-Thiophenecarboxylic Acid Systematic Name
- 2-Thiophenecarboxylic acid, 5-acetyl- Synonym
- 5-Acetyl-2-thiophenecarboxylic acid Synonym
- 5-Carboxy-2-acetylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.19 g/mol | CAS Common Chemistry |
| 170.189 g/mol | RDKit | |
| 170.182 g/mol | chempirical lib | |
| 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 |
| 54.37 Ų | RDKit | |
| LogP | 1.6489000000000003 | RDKit |
| 1.6489 | RDKit | |
| Molar Refractivity | 41.28280000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 170.003765052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 170.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O3S.
