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4-Fluorophenyl Methyl Sulfide
CAS: 371-15-3 | C7H7FS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
371-15-3
Molecular Formula:
C7H7FS
Molecular Weight:
142.198 g/mol
Names and Synonyms:
4-Fluorophenyl Methyl Sulfide
1-Fluoro-4-methylsulfanylbenzene
1-(Methylthio)-4-fluorobenzene
1-Fluoro-4-(methylsulfanyl)benzene
4-Fluorophenyl methyl sulphide
4-Fluoro-1-methylsulfanylbenzene
Methyl p-fluorophenyl sulfide
4-Fluorothioanisole
4-Fluorophenyl methyl sulfide
p-Fluorophenyl methyl sulfide
Methyl 4-fluorophenyl sulfide
p-Fluorothioanisole
1-Fluoro-4-(methylthio)benzene
Sulfide, p-fluorophenyl methyl
Benzene, 1-fluoro-4-(methylthio)-
Identifiers:
SMILES:
CSc1ccc(F)cc1
InChI:
InChI=1S/C7H7FS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
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 | 142.20 g/mol | Legacy Database |
| cas-boiling-point | 74 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | FC1=CC=C(SC)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H7FS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XFUMHENRNCUHOH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Fluorophenyl methyl sulfide None | Legacy Database |
| LogP | 2.547600000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.198 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.025249444 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.18100000000002 | RDKit |
