Back to Search
2-Thiopheneglyoxylic Acid
CAS: 4075-59-6 | C6H4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4075-59-6
Molecular Formula:
C6H4O3S
Molecular Mass:
156.16 g/mol
Names and Synonyms:
2-Thiopheneglyoxylic Acid
2-Thiopheneacetic acid, α-oxo-
2-Thiopheneglyoxylic acid
α-Oxo-2-thiopheneacetic acid
2-Thienylglyoxylic acid
2-Thienylglyoxalic acid
(2-Thienyl)oxoacetic acid
α-Thienylglyoxalic acid
2-(2-Thienyl)-2-oxoacetic acid
Oxo(thien-2-yl)acetic acid
2-Oxo-2-(thiophen-2-yl)acetic acid
2-Oxo-2-(2-thienyl)acetic acid
Identifiers:
SMILES:
O=C(O)C(=O)c1cccs1
InChI:
InChI=1S/C6H4O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3H,(H,8,9)
Key Properties
Melting Point
91.5 °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 | 156.16 g/mol | CAS Common Chemistry |
| 156.16199999999998 g/mol | RDKit | |
| 155.988114988 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)C=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=GIWRVUADKUVEGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91.5 °C | CAS Common Chemistry |
| Name | 2-Thiopheneglyoxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 1.0154 | RDKit |
| Molar Refractivity | 36.285300000000014 | RDKit |
