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Molecule
Pentachlorobenzenethiol
CAS: 133-49-3 · C6HCl5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 133-49-3
- Molecular Formula
- C6HCl5S
- Molecular Mass
- 282.41 g/mol
Identifiers
CAS Registry Number
133-49-3
SMILES
Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChI Key
LLMLGZUZTFMXSA-UHFFFAOYSA-N
InChI
InChI=1S/C6HCl5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
Names and Synonyms
- Pentachlorobenzenethiol Synonym
- Benzenethiol, 2,3,4,5,6-pentachloro- Synonym
- Benzenethiol, pentachloro- Synonym
- 2,3,4,5,6-Pentachlorobenzenethiol Synonym
- Pentachlorobenzenethiol Synonym
- RPA 6 Synonym
- Pentachlorothiophenol Synonym
- AP Synonym
- Struktol A 95 Synonym
- NSC 5578 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.41 g/mol | CAS Common Chemistry |
| 282.406 g/mol | RDKit | |
| 284.277 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentachlorobenzenethiol | CAS Common Chemistry |
| Canonical SMILES | ClC=1C(Cl)=C(Cl)C(S)=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6HCl5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H | CAS Common Chemistry |
| InChI Key | InChIKey=LLMLGZUZTFMXSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C | CAS Common Chemistry |
| Name | Pentachlorothiophenol | 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 | 5.2423 | RDKit |
| Molar Refractivity | 58.74400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 279.824159432 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 = 282.41 g/mol. Edit any field — others recompute live.
