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(4-Fluorophenyl)-2-Thienylmethanone
CAS: 579-49-7 | C11H7FOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
579-49-7
Molecular Formula:
C11H7FOS
Molecular Mass:
206.24 g/mol
Names and Synonyms:
(4-Fluorophenyl)-2-Thienylmethanone
Methanone, (4-fluorophenyl)-2-thienyl-
Ketone, p-fluorophenyl 2-thienyl
(4-Fluorophenyl)-2-thienylmethanone
4-Fluorophenyl 2-thienyl ketone
2-(p-Fluorobenzoyl)thiophene
2-(4-Fluorobenzoyl)thiophene
4-Fluorophenyl thiophene-2-yl ketone
(4-Fluorophenyl)(thiophen-2-yl) methanone
Identifiers:
SMILES:
O=C(c1ccc(F)cc1)c1cccs1
InChI:
InChI=1S/C11H7FOS/c12-9-5-3-8(4-6-9)11(13)10-2-1-7-14-10/h1-7H
Key Properties
Boiling Point
142-145 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
95.5-96 °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 | 206.24 g/mol | CAS Common Chemistry |
| 206.241 g/mol | RDKit | |
| 206.020164064 g/mol | RDKit | |
| Boiling Point | 142-145 °C @ Press: 4 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 54.15150000000002 | RDKit |
