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Molecule
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
Identifiers
CAS Registry Number
5751-80-4
SMILES
CCOC(=O)c1ccsc1
InChI Key
OYSLMAQEMAJMCL-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2S/c1-2-9-7(8)6-3-4-10-5-6/h3-5H,2H2,1H3
Names and Synonyms
- 3-Thiophenecarboxylic Acid, Ethyl Ester Systematic Name
- 3-Thiophenecarboxylic acid, ethyl ester Synonym
- Ethyl 3-thiophenecarboxylate Synonym
- 3-(Ethoxycarbonyl)thiophene Synonym
- Ethyl thiophen-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.21 g/mol | CAS Common Chemistry |
| 156.206 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1799 g/cm3 @ 27 °C | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 156.024500496 g/mol | RDKit |
| Boiling Point | 207-208 °C @ 736 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 156.21 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O2S.
