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Molecule
Thiophene-2-Carboxylic Acid
CAS: 527-72-0 · C5H4O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 527-72-0
- Molecular Formula
- C5H4O2S
- Molecular Mass
- 128.15 g/mol
Identifiers
CAS Registry Number
527-72-0
SMILES
O=C(O)c1cccs1
InChI Key
QERYCTSHXKAMIS-UHFFFAOYSA-N
InChI
InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
Names and Synonyms
- Thiophene-2-Carboxylic Acid Synonym
- 2-Thiophenecarboxylic acid Synonym
- α-Thiophenecarboxylic acid Synonym
- 2-Thenoic acid Synonym
- 2-Thiophenic acid Synonym
- 2-Carboxythiophene Synonym
- 2-Thienylcarboxylic acid Synonym
- NSC 2188 Synonym
- Thienoic acid Synonym
- Thiophene-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.15 g/mol | CAS Common Chemistry |
| 128.152 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiophene-2-carboxylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=QERYCTSHXKAMIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129.5 °C | CAS Common Chemistry |
| Name | 2-Thiophenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.4463 | RDKit |
| Molar Refractivity | 31.278299999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 127.993200368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 128.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4O2S.
