Back to Search
3-Fluoro-2-Thiophenecarboxylic Acid
CAS: 32431-84-8 | C5H3FO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32431-84-8
Molecular Formula:
C5H3FO2S
Molecular Weight:
146.14199999999997 g/mol
Names and Synonyms:
3-Fluoro-2-Thiophenecarboxylic Acid
3-Fluoro-2-thiophenecarboxylic acid
2-Thiophenecarboxylic acid, 3-fluoro-
Identifiers:
SMILES:
O=C(O)c1sccc1F
InChI:
InChI=1S/C5H3FO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
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 | 146.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C=1SC=CC1F None | Legacy Database |
| cas-inchi | InChI=1S/C5H3FO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=WPHRBUAOSDHRDS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 157-158 °C None | Legacy Database |
| cas-name | 3-Fluoro-2-thiophenecarboxylic acid None | Legacy Database |
| LogP | 1.5854000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.14199999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.983778556 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.2363 | RDKit |
