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3-Thiophenecarboxylic Acid, Ethyl Ester
CAS: 5751-80-4 | C7H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5751-80-4
Molecular Formula:
C7H8O2S
Molecular Mass:
156.21 g/mol
Names and Synonyms:
3-Thiophenecarboxylic Acid, Ethyl Ester
3-Thiophenecarboxylic acid, ethyl ester
Ethyl 3-thiophenecarboxylate
3-(Ethoxycarbonyl)thiophene
Ethyl thiophen-3-carboxylate
Identifiers:
SMILES:
CCOC(=O)c1ccsc1
InChI:
InChI=1S/C7H8O2S/c1-2-9-7(8)6-3-4-10-5-6/h3-5H,2H2,1H3
Key Properties
Boiling Point
207-208 °C @ Press: 736 Torr
CAS Common Chemistry
Density
1.18 g/cm³
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 | 156.21 g/mol | CAS Common Chemistry |
| 156.206 g/mol | RDKit | |
| 156.024500496 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1799 g/cm3 @ Temp: 27 °C | CAS Common Chemistry | |
| Boiling Point | 207-208 °C @ Press: 736 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2S/c1-2-9-7(8)6-3-4-10-5-6/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OYSLMAQEMAJMCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Thiophenecarboxylic acid, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9248 | RDKit |
| Molar Refractivity | 40.275500000000015 | RDKit |
