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Molecule
Methyl 2-Thiophenecarboxylate
CAS: 5380-42-7 · C6H6O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5380-42-7
- Molecular Formula
- C6H6O2S
- Molecular Mass
- 142.18 g/mol
Identifiers
CAS Registry Number
5380-42-7
SMILES
COC(=O)c1cccs1
InChI Key
PGBFYLVIMDQYMS-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
Names and Synonyms
- Methyl 2-Thiophenecarboxylate Synonym
- 2-Thiophenecarboxylic acid, methyl ester Synonym
- Methyl 2-thiophenecarboxylate Synonym
- 2-(Methoxycarbonyl)thiophene Synonym
- 2-(Carbomethoxy)thiophene Synonym
- Methyl 2-thienylcarboxylate Synonym
- NSC 19879 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.18 g/mol | CAS Common Chemistry |
| 142.17899999999997 g/mol | RDKit | |
| 142.179 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PGBFYLVIMDQYMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-thiophenecarboxylate | 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 |
| Boiling Point | 82-83 °C @ 8 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 = 142.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O2S.
