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Molecule
2-(4-Fluorophenyl)Thiophene
CAS: 58861-48-6 · C10H7FS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58861-48-6
- Molecular Formula
- C10H7FS
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
58861-48-6
SMILES
Fc1ccc(-c2cccs2)cc1
InChI Key
PURJRGMZIKXDMW-UHFFFAOYSA-N
InChI
InChI=1S/C10H7FS/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h1-7H
Names and Synonyms
- 2-(4-Fluorophenyl)Thiophene Systematic Name
- Thiophene, 2-(4-fluorophenyl)- Synonym
- 2-(4-Fluorophenyl)thiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.231 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 |
| 3.5542 | RDKit | |
| Molar Refractivity | 49.71300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 178.025249444 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 178.23 g/mol. Edit any field — others recompute live.
