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Molecule
3-Thiophenecarboxylic Acid, Methyl Ester
CAS: 22913-26-4 · C6H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22913-26-4
- Molecular Formula
- C6H6O2S
- Molecular Mass
- 142.18 g/mol
Identifiers
CAS Registry Number
22913-26-4
SMILES
COC(=O)c1ccsc1
InChI Key
ZTRAEMILTFNZSM-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2S/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3
Names and Synonyms
- 3-Thiophenecarboxylic Acid, Methyl Ester Systematic Name
- 3-Thiophenecarboxylic acid, methyl ester Synonym
- Methyl 3-thiophenecarboxylate Synonym
- 3-(Methoxycarbonyl)thiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.18 g/mol | CAS Common Chemistry |
| 142.179 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O2S/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTRAEMILTFNZSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Thiophenecarboxylic acid, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.5347 | RDKit |
| Molar Refractivity | 35.658500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 142.008850432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 142.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O2S.
