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2-(4-Fluorophenyl)Thiophene
CAS: 58861-48-6 | C10H7FS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58861-48-6
Molecular Formula:
C10H7FS
Molecular Mass:
178.23 g/mol
Names and Synonyms:
2-(4-Fluorophenyl)Thiophene
Thiophene, 2-(4-fluorophenyl)-
2-(4-Fluorophenyl)thiophene
Identifiers:
SMILES:
Fc1ccc(-c2cccs2)cc1
InChI:
InChI=1S/C10H7FS/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h1-7H
Key Properties
Melting Point
48-49 °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 | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| 178.025249444 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC(=CC1)C=2SC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7FS/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=PURJRGMZIKXDMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-49 °C | CAS Common Chemistry |
| Name | 2-(4-Fluorophenyl)thiophene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5542000000000016 | RDKit |
| Molar Refractivity | 49.71300000000002 | RDKit |
