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3-Thiophenemalonic Acid
CAS: 21080-92-2 | C7H6O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21080-92-2
Molecular Formula:
C7H6O4S
Molecular Mass:
186.19 g/mol
Names and Synonyms:
3-Thiophenemalonic Acid
Propanedioic acid, 2-(3-thienyl)-
3-Thiophenemalonic acid
Propanedioic acid, 3-thienyl-
2-(3-Thienyl)propanedioic acid
3-Thienylmalonic acid
2-(3-Thienyl)malonic acid
2-(Thiophen-3-yl)malonic acid
2-Thiophen-3-ylpropanedioic acid
2-(Thiophen-3-yl)propanedioic acid
Identifiers:
SMILES:
O=C(O)C(C(=O)O)c1ccsc1
InChI:
InChI=1S/C7H6O4S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,8,9)(H,10,11)
Key Properties
Melting Point
139-140 °C (decomp) @ Solvent: Benzene
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 | 186.19 g/mol | CAS Common Chemistry |
| 186.18800000000002 g/mol | RDKit | |
| 185.998679672 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C(=O)O)C1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O4S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GCOOGCQWQFRJEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-140 °C (decomp) @ Solvent: Benzene | CAS Common Chemistry |
| Name | 3-Thiophenemalonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.0009000000000001 | RDKit |
| Molar Refractivity | 42.33160000000001 | RDKit |
