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2-Thiopheneacetic Acid, Ethyl Ester
CAS: 57382-97-5 | C8H10O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57382-97-5
Molecular Formula:
C8H10O2S
Molecular Mass:
170.23 g/mol
Names and Synonyms:
2-Thiopheneacetic Acid, Ethyl Ester
2-Thiopheneacetic acid, ethyl ester
Ethyl 2-thienylacetate
Ethyl 2-thiopheneacetate
2-Thienylacetic acid ethyl ester
Ethyl 2-(2-thienyl)acetate
Ethyl 2-(thiophen-2-yl)acetate
Identifiers:
SMILES:
CCOC(=O)Cc1cccs1
InChI:
InChI=1S/C8H10O2S/c1-2-10-8(9)6-7-4-3-5-11-7/h3-5H,2,6H2,1H3
Key Properties
Boiling Point
124-129 °C @ Press: 26 Torr
CAS Common Chemistry
Melting Point
0.7 °C (approx)
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 | 170.23 g/mol | CAS Common Chemistry |
| 170.233 g/mol | RDKit | |
| 170.04015056 g/mol | RDKit | |
| Boiling Point | 124-129 °C @ Press: 26 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2S/c1-2-10-8(9)6-7-4-3-5-11-7/h3-5H,2,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QSUANHXENVRFDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 0.7 °C (approx) | CAS Common Chemistry |
| Name | 2-Thiopheneacetic acid, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.8537000000000001 | RDKit |
| Molar Refractivity | 44.65600000000003 | RDKit |
