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Methyl 2-Thiophenecarboxylate
CAS: 5380-42-7 | C6H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5380-42-7
Molecular Formula:
C6H6O2S
Molecular Weight:
142.17899999999997 g/mol
Names and Synonyms:
Methyl 2-Thiophenecarboxylate
2-Thiophenecarboxylic acid, methyl ester
Methyl 2-thiophenecarboxylate
2-(Methoxycarbonyl)thiophene
2-(Carbomethoxy)thiophene
Methyl 2-thienylcarboxylate
NSC 19879
Identifiers:
SMILES:
COC(=O)c1cccs1
InChI:
InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.18 g/mol | Legacy Database |
| cas-boiling-point | 82-83 °C @ Press: 8 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)C=1SC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PGBFYLVIMDQYMS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl 2-thiophenecarboxylate None | Legacy Database |
| LogP | 1.5347 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.17899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.008850432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.658500000000004 | RDKit |
