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Molecule
2-Fluorothiophenol
CAS: 2557-78-0 · C6H5FS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2557-78-0
- Molecular Formula
- C6H5FS
- Molecular Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
2557-78-0
SMILES
Fc1ccccc1S
InChI Key
WJTZZPVVTSDNJJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5FS/c7-5-3-1-2-4-6(5)8/h1-4,8H
Names and Synonyms
- 2-Fluorothiophenol Synonym
- Benzenethiol, 2-fluoro- Synonym
- Benzenethiol, o-fluoro- Synonym
- 2-Fluorobenzenethiol Synonym
- 2-Fluorothiophenol Synonym
- o-Fluorobenzenethiol Synonym
- (2-Fluorophenyl)thiol Synonym
- o-Fluorothiophenol Synonym
- 2-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 | |
| Canonical SMILES | FC=1C=CC=CC1S | CAS Common Chemistry |
| InChI | InChI=1S/C6H5FS/c7-5-3-1-2-4-6(5)8/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=WJTZZPVVTSDNJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-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 | 2.1144000000000003 | RDKit |
| 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 |
| Boiling Point | 72-73 °C @ 35 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 128.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5FS.
