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Thiophene-2-Carboxylic Acid
CAS: 527-72-0 | C5H4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
527-72-0
Molecular Formula:
C5H4O2S
Molecular Weight:
128.152 g/mol
Names and Synonyms:
Thiophene-2-Carboxylic Acid
2-Thiophenecarboxylic acid
α-Thiophenecarboxylic acid
2-Thenoic acid
2-Thiophenic acid
2-Carboxythiophene
2-Thienylcarboxylic acid
NSC 2188
Thienoic acid
Thiophene-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cccs1
InChI:
InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thiophene-2-carboxylic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)C=1SC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=QERYCTSHXKAMIS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 129.5 °C None | Legacy Database |
| cas-name | 2-Thiophenecarboxylic acid None | Legacy Database |
| wikipedia-name | Thiophene-2-carboxylic acid None | Legacy Database |
| LogP | 1.4463 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.152 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.993200368 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 | 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.278299999999994 | RDKit |
