Back to Search
3-Thiophenecarboxylic Acid
CAS: 88-13-1 | C5H4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-13-1
Molecular Formula:
C5H4O2S
Molecular Weight:
128.152 g/mol
Names and Synonyms:
3-Thiophenecarboxylic Acid
Thiophene-3-carboxylic acid
NSC 66314
3-Carboxythiophene
3-Thienylcarboxylic acid
β-Thiophenic acid
β-Thiophenecarboxylic acid
3-Thenoic acid
3-Thiophenecarboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccsc1
InChI:
InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4463 | RDKit |
| molecular_mass | 128.15 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=CSC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=YNVOMSDITJMNET-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 138 °C None | Legacy Database |
| cas-name | 3-Thiophenecarboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.278299999999994 | RDKit |
