Back to Search
2,5-Thiophenedicarboxylic Acid
CAS: 4282-31-9 | C6H4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4282-31-9
Molecular Formula:
C6H4O4S
Molecular Mass:
172.16 g/mol
Names and Synonyms:
2,5-Thiophenedicarboxylic Acid
2,5-Thiophenedicarboxylic acid
2,5-Dicarboxythiophene
NSC 81789
Thiophene-2,5-dicarboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccc(C(=O)O)s1
InChI:
InChI=1S/C6H4O4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
Key Properties
Melting Point
359 °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 | 172.16 g/mol | CAS Common Chemistry |
| 172.161 g/mol | RDKit | |
| 171.983029608 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1SC(=CC1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4O4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YCGAZNXXGKTASZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 359 °C | CAS Common Chemistry |
| Name | 2,5-Thiophenedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.1445 | RDKit |
| Molar Refractivity | 38.2376 | RDKit |
