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Molecule
(4-Fluorophenyl)-2-Thienylmethanone
CAS: 579-49-7 · C11H7FOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 579-49-7
- Molecular Formula
- C11H7FOS
- Molecular Mass
- 206.24 g/mol
Identifiers
CAS Registry Number
579-49-7
SMILES
O=C(c1ccc(F)cc1)c1cccs1
InChI Key
NLTRJPXIYKYMKT-UHFFFAOYSA-N
InChI
InChI=1S/C11H7FOS/c12-9-5-3-8(4-6-9)11(13)10-2-1-7-14-10/h1-7H
Names and Synonyms
- (4-Fluorophenyl)-2-Thienylmethanone Common Name
- Methanone, (4-fluorophenyl)-2-thienyl- Synonym
- Ketone, p-fluorophenyl 2-thienyl Synonym
- (4-Fluorophenyl)-2-thienylmethanone Synonym
- 4-Fluorophenyl 2-thienyl ketone Synonym
- 2-(p-Fluorobenzoyl)thiophene Synonym
- 2-(4-Fluorobenzoyl)thiophene Synonym
- 4-Fluorophenyl thiophene-2-yl ketone Synonym
- (4-Fluorophenyl)(thiophen-2-yl) methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.24 g/mol | CAS Common Chemistry |
| 206.241 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1SC=CC1)C2=CC=C(F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H7FOS/c12-9-5-3-8(4-6-9)11(13)10-2-1-7-14-10/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=NLTRJPXIYKYMKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95.5-96 °C | CAS Common Chemistry |
| Name | (4-Fluorophenyl)-2-thienylmethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.1182000000000016 | RDKit |
| 3.1182 | RDKit | |
| Molar Refractivity | 54.15150000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 206.020164064 g/mol | RDKit |
| Boiling Point | 142-145 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 206.24 g/mol. Edit any field — others recompute live.
