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Molecule
3-(2-Thienyl)-2-Propenoic Acid
CAS: 1124-65-8 · C7H6O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1124-65-8
- Molecular Formula
- C7H6O2S
- Molecular Mass
- 154.19 g/mol
Identifiers
CAS Registry Number
1124-65-8
SMILES
O=C(O)C=Cc1cccs1
InChI Key
KKMZQOIASVGJQE-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)
Names and Synonyms
- 3-(2-Thienyl)-2-Propenoic Acid Systematic Name
- 2-Propenoic acid, 3-(2-thienyl)- Synonym
- 2-Thiopheneacrylic acid Synonym
- 3-(2-Thienyl)-2-propenoic acid Synonym
- 2-Thienylacrylic acid Synonym
- 3-(2-Thienyl)acrylic acid Synonym
- 3-(Thiophene-2-yl)acrylic acid Synonym
- 3-Thiophen-2-ylacrylic acid Synonym
- 3-(2-Thienyl)propenoic acid Synonym
- NSC 4247 Synonym
- 3-(Thien-2-yl)acrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.19 g/mol | CAS Common Chemistry |
| 154.18999999999997 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 cm³/mol | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 154.008850432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 154.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O2S.
