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1-Fluoro-3-(Methylthio)Benzene
CAS: 658-28-6 | C7H7FS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
658-28-6
Molecular Formula:
C7H7FS
Molecular Weight:
142.19799999999998 g/mol
Names and Synonyms:
1-Fluoro-3-(Methylthio)Benzene
Benzene, 1-fluoro-3-(methylthio)-
Sulfide, m-fluorophenyl methyl
1-Fluoro-3-(methylthio)benzene
m-Fluorophenyl methyl sulfide
3-Fluorophenyl methyl sulfide
3-Fluorothioanisole
1-Fluoro-3-(methylsulfanyl)benzene
1-Fluoro-3-methylsulfanylbenzene
Identifiers:
SMILES:
CSc1cccc(F)c1
InChI:
InChI=1S/C7H7FS/c1-9-7-4-2-3-6(8)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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.19799999999998 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.547600000000001 | RDKit |
| molecular_mass | 142.20 g/mol | Legacy Database |
| cas-boiling-point | 70-71 °C @ Press: 13 Torr None | Legacy Database |
| cas-canonical-smile | FC1=CC=CC(SC)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H7FS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SQXSNYMCORGWCE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Fluoro-3-(methylthio)benzene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.18100000000002 | RDKit |
