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Molecule
3-Fluorothiophenol
CAS: 2557-77-9 · C6H5FS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2557-77-9
- Molecular Formula
- C6H5FS
- Molecular Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
2557-77-9
SMILES
Fc1cccc(S)c1
InChI Key
ZDEUGINAVLMAET-UHFFFAOYSA-N
InChI
InChI=1S/C6H5FS/c7-5-2-1-3-6(8)4-5/h1-4,8H
Names and Synonyms
- 3-Fluorothiophenol Synonym
- Benzenethiol, 3-fluoro- Synonym
- Benzenethiol, m-fluoro- Synonym
- 3-Fluorobenzenethiol Synonym
- m-Fluorobenzenethiol Synonym
- 3-Fluorothiophenol Synonym
- (3-Fluorophenyl)thiol Synonym
- 3-Fluorobenzene-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.171 g/mol | RDKit | |
| 128.164 g/mol | chempirical lib | |
| Boiling Point | 156 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(S)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5FS/c7-5-2-1-3-6(8)4-5/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=ZDEUGINAVLMAET-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluorothiophenol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1144 | RDKit |
| 2.16 | chempirical lib | |
| Molar Refractivity | 33.652 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.00959938 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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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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 = 128.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5FS.
