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Molecule
3-Fluoro-2-Thiophenecarboxylic Acid
CAS: 32431-84-8 · C5H3FO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32431-84-8
- Molecular Formula
- C5H3FO2S
- Molecular Mass
- 146.14 g/mol
Identifiers
CAS Registry Number
32431-84-8
SMILES
O=C(O)c1sccc1F
InChI Key
WPHRBUAOSDHRDS-UHFFFAOYSA-N
InChI
InChI=1S/C5H3FO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
Names and Synonyms
- 3-Fluoro-2-Thiophenecarboxylic Acid Systematic Name
- 2-Thiophenecarboxylic acid, 3-fluoro- Synonym
- 3-Fluoro-2-thiophenecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.14 g/mol | CAS Common Chemistry |
| 146.14199999999997 g/mol | RDKit | |
| 146.142 g/mol | RDKit | |
| 148.028 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1SC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C5H3FO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=WPHRBUAOSDHRDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157-158 °C | CAS Common Chemistry |
| Name | 3-Fluoro-2-thiophenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.5854000000000001 | RDKit |
| 1.5854 | RDKit | |
| Molar Refractivity | 31.2363 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.983778556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 146.14 g/mol. Edit any field — others recompute live.
