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 Mass:
128.15 g/mol
Names and Synonyms:
3-Thiophenecarboxylic Acid
3-Thiophenecarboxylic acid
3-Thenoic acid
β-Thiophenecarboxylic acid
β-Thiophenic acid
3-Thienylcarboxylic acid
3-Carboxythiophene
NSC 66314
Thiophene-3-carboxylic 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)
Key Properties
Melting Point
138 °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 | 128.15 g/mol | CAS Common Chemistry |
| 128.152 g/mol | RDKit | |
| 127.993200368 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=YNVOMSDITJMNET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | 3-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 | RDKit |
