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Molecule
1-Fluoro-3-(Methylthio)Benzene
CAS: 658-28-6 · C7H7FS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 658-28-6
- Molecular Formula
- C7H7FS
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
658-28-6
SMILES
CSc1cccc(F)c1
InChI Key
SQXSNYMCORGWCE-UHFFFAOYSA-N
InChI
InChI=1S/C7H7FS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
Names and Synonyms
- 1-Fluoro-3-(Methylthio)Benzene Synonym
- Benzene, 1-fluoro-3-(methylthio)- Synonym
- Sulfide, m-fluorophenyl methyl Synonym
- 1-Fluoro-3-(methylthio)benzene Synonym
- m-Fluorophenyl methyl sulfide Synonym
- 3-Fluorophenyl methyl sulfide Synonym
- 3-Fluorothioanisole Synonym
- 1-Fluoro-3-(methylsulfanyl)benzene Synonym
- 1-Fluoro-3-methylsulfanylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.19799999999998 g/mol | RDKit | |
| 142.198 g/mol | RDKit | |
| 144.084 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=CC(SC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SQXSNYMCORGWCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Fluoro-3-(methylthio)benzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.547600000000001 | RDKit |
| 2.5476 | RDKit | |
| Molar Refractivity | 38.18100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 142.025249444 g/mol | RDKit |
| Boiling Point | 70-71 °C @ 13 Torr | CAS Common Chemistry |
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 = 142.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7FS.
