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Molecule
3-Thiophenecarboxylic Acid, 5-Formyl-, Methyl Ester
CAS: 67808-66-6 · C7H6O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67808-66-6
- Molecular Formula
- C7H6O3S
- Molecular Mass
- 170.19 g/mol
Identifiers
CAS Registry Number
67808-66-6
SMILES
COC(=O)c1csc(C=O)c1
InChI Key
GNXNZRYWBFMVHK-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O3S/c1-10-7(9)5-2-6(3-8)11-4-5/h2-4H,1H3
Names and Synonyms
- 3-Thiophenecarboxylic Acid, 5-Formyl-, Methyl Ester Synonym
- 3-Thiophenecarboxylic acid, 5-formyl-, methyl ester Synonym
- Methyl 5-formylthiophene-3-carboxylate Synonym
- 5-Formylthiophene-3-carboxylic acid methyl ester Synonym
- 3-Methoxycarbonyl-thiophene-5-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.19 g/mol | CAS Common Chemistry |
| 170.189 g/mol | RDKit | |
| Canonical SMILES | O=CC=1SC=C(C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O3S/c1-10-7(9)5-2-6(3-8)11-4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GNXNZRYWBFMVHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-116 °C @ Solvent: Acetone, Water | CAS Common Chemistry |
| Name | 3-Thiophenecarboxylic acid, 5-formyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.3472 | RDKit |
| Molar Refractivity | 41.046000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 170.003765052 g/mol | RDKit |
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.
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MW = 170.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O3S.
