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Molecule
4-Fluorophenyl Methyl Sulfide
CAS: 371-15-3 · C7H7FS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 371-15-3
- Molecular Formula
- C7H7FS
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
371-15-3
SMILES
CSc1ccc(F)cc1
InChI Key
XFUMHENRNCUHOH-UHFFFAOYSA-N
InChI
InChI=1S/C7H7FS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
Names and Synonyms
- 4-Fluorophenyl Methyl Sulfide Systematic Name
- Benzene, 1-fluoro-4-(methylthio)- Synonym
- Sulfide, p-fluorophenyl methyl Synonym
- 1-Fluoro-4-(methylthio)benzene Synonym
- p-Fluorothioanisole Synonym
- Methyl 4-fluorophenyl sulfide Synonym
- p-Fluorophenyl methyl sulfide Synonym
- 4-Fluorophenyl methyl sulfide Synonym
- 4-Fluorothioanisole Synonym
- Methyl p-fluorophenyl sulfide Synonym
- 4-Fluoro-1-methylsulfanylbenzene Synonym
- 4-Fluorophenyl methyl sulphide Synonym
- 1-Fluoro-4-(methylsulfanyl)benzene Synonym
- 1-(Methylthio)-4-fluorobenzene Synonym
- 1-Fluoro-4-methylsulfanylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.198 g/mol | RDKit | |
| 144.084 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(SC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XFUMHENRNCUHOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluorophenyl methyl sulfide | 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 | 74 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
