Back to Search
3-(3-Thienyl)Acrylic Acid
CAS: 1195-52-4 | C7H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1195-52-4
Molecular Formula:
C7H6O2S
Molecular Mass:
154.19 g/mol
Names and Synonyms:
3-(3-Thienyl)Acrylic Acid
2-Propenoic acid, 3-(3-thienyl)-
3-Thiopheneacrylic acid
3-(3-Thienyl)-2-propenoic acid
3-(3-Thienyl)acrylic acid
3-(Thiophene-3-yl)propenoic acid
3-(Thiophene-3-yl)acrylic acid
3-(3-Thienyl)propenoic acid
3-(Thien-3-yl)acrylic acid
Identifiers:
SMILES:
O=C(O)C=Cc1ccsc1
InChI:
InChI=1S/C7H6O2S/c8-7(9)2-1-6-3-4-10-5-6/h1-5H,(H,8,9)
Key Properties
Melting Point
149-150 °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 |
| 154.008850432 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O2S/c8-7(9)2-1-6-3-4-10-5-6/h1-5H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=VYRYYUKILKRGDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-150 °C | CAS Common Chemistry |
| Name | 3-(3-Thienyl)acrylic 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 |
