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Molecule
Pentafluorothiophenol
CAS: 771-62-0 · C6HF5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 771-62-0
- Molecular Formula
- C6HF5S
- Molecular Mass
- 200.13 g/mol
Identifiers
CAS Registry Number
771-62-0
SMILES
Fc1c(F)c(F)c(S)c(F)c1F
InChI Key
UVAMFBJPMUMURT-UHFFFAOYSA-N
InChI
InChI=1S/C6HF5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
Names and Synonyms
- Pentafluorothiophenol Synonym
- Benzenethiol, 2,3,4,5,6-pentafluoro- Synonym
- Benzenethiol, pentafluoro- Synonym
- 2,3,4,5,6-Pentafluorobenzenethiol Synonym
- Pentafluorothiophenol Synonym
- Pentafluorobenzenethiol Synonym
- 2,3,4,5,6-Pentafluorothiophenol Synonym
- Perfluorothiophenol Synonym
- Mercapto(pentafluoro)benzene Synonym
- (Pentafluorophenyl)thiol Synonym
- NSC 88286 Synonym
- PFBT Synonym
- Pentafluorophenyl mercaptan Synonym
- P 0861 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.13 g/mol | CAS Common Chemistry |
| 200.13099999999997 g/mol | RDKit | |
| 200.131 g/mol | RDKit | |
| 200.124 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentafluorothiophenol | CAS Common Chemistry |
| Boiling Point | 143 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(S)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6HF5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H | CAS Common Chemistry |
| InChI Key | InChIKey=UVAMFBJPMUMURT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -24 °C | CAS Common Chemistry |
| Name | Pentafluorobenzenethiol | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.6708 | RDKit |
| Molar Refractivity | 33.48400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.971912132 g/mol | RDKit |
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 = 200.13 g/mol. Edit any field — others recompute live.
