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Ethyl 2-Thienylglyoxylate
CAS: 4075-58-5 | C8H8O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4075-58-5
Molecular Formula:
C8H8O3S
Molecular Mass:
184.22 g/mol
Names and Synonyms:
Ethyl 2-Thienylglyoxylate
2-Thiopheneacetic acid, α-oxo-, ethyl ester
2-Thiopheneglyoxylic acid, ethyl ester
Ethyl 2-thienylglyoxylate
Ethyl 2-oxo-2-(2′-thienyl)acetate
Ethyl 2-thiopheneglyoxylate
Ethyl α-oxo-2-thiopheneacetate
Ethyl 2-oxo-2-(2-thienyl)ethanoate
Ethyl 2-oxo-2-thienylacetate
Ethyl oxo(2-thienyl)acetate
2-Oxo-2-(thiophen-2-yl)acetic acid ethyl ester
Ethyl 2-oxo-2-(2-thienyl)acetate
Ethyl 2-oxo-2-(thiophen-2-yl)acetate
Identifiers:
SMILES:
CCOC(=O)C(=O)c1cccs1
InChI:
InChI=1S/C8H8O3S/c1-2-11-8(10)7(9)6-4-3-5-12-6/h3-5H,2H2,1H3
Key Properties
Boiling Point
115-120 °C @ Press: 3 Torr
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 | 184.22 g/mol | CAS Common Chemistry |
| 184.216 g/mol | RDKit | |
| 184.019415116 g/mol | RDKit | |
| Boiling Point | 115-120 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(=O)C=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3S/c1-2-11-8(10)7(9)6-4-3-5-12-6/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GHOVLEQTRNXASK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-thienylglyoxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.4939 | RDKit |
| Molar Refractivity | 45.28250000000002 | RDKit |
