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3-(2-Thienyl)-2-Propenoic Acid
CAS: 1124-65-8 | C7H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1124-65-8
Molecular Formula:
C7H6O2S
Molecular Mass:
154.19 g/mol
Names and Synonyms:
3-(2-Thienyl)-2-Propenoic Acid
2-Propenoic acid, 3-(2-thienyl)-
2-Thiopheneacrylic acid
3-(2-Thienyl)-2-propenoic acid
2-Thienylacrylic acid
3-(2-Thienyl)acrylic acid
3-(Thiophene-2-yl)acrylic acid
3-Thiophen-2-ylacrylic acid
3-(2-Thienyl)propenoic acid
NSC 4247
3-(Thien-2-yl)acrylic acid
Identifiers:
SMILES:
O=C(O)C=Cc1cccs1
InChI:
InChI=1S/C7H6O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)
Key Properties
Melting Point
143-144 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.19 g/mol | CAS Common Chemistry |
| 154.18999999999997 g/mol | RDKit | |
| 154.008850432 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KKMZQOIASVGJQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C | CAS Common Chemistry |
| Name | 3-(2-Thienyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8459 | RDKit |
| Molar Refractivity | 40.98880000000001 | RDKit |
