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Molecule
Pentachlorothiophenol Zinc Salt
CAS: 117-97-5 · C6HCl5SZn
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117-97-5
- Molecular Formula
- C6HCl5SZn
- Molecular Mass
- 347.80 g/mol
Identifiers
CAS Registry Number
117-97-5
SMILES
Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Zn]
InChI Key
XCPAVPRPNMYCDD-UHFFFAOYSA-N
InChI
InChI=1S/C6HCl5S.Zn/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;
Names and Synonyms
- Pentachlorothiophenol Zinc Salt Common Name
- Benzenethiol, 2,3,4,5,6-pentachloro-, zinc salt (2:1) Synonym
- Benzenethiol, pentachloro-, zinc salt Synonym
- Zinc, bis[(pentachlorophenyl)thio]- Synonym
- Benzenethiol, pentachloro-, Zn deriv. Synonym
- Saginol Synonym
- Zinc pentachlorothiophenate Synonym
- Renacit IV Synonym
- Pentachlorobenzenethiol zinc salt Synonym
- Pentachlorothiophenol zinc salt Synonym
- Renacit 4 Synonym
- Reptazin Zn Synonym
- Endor Synonym
- Zinc pentachlorothiophenolate Synonym
- Zinc Pentachlorothiophenol Synonym
- Dansof Z Synonym
- Rhenogran Zn-PCTP 70 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 347.80 g/mol | CAS Common Chemistry |
| 347.796 g/mol | RDKit | |
| 351.673 g/mol | chempirical lib | |
| Canonical SMILES | [Zn].ClC=1C(Cl)=C(Cl)C(S)=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6HCl5S.Zn/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H; | CAS Common Chemistry |
| InChI Key | InChIKey=XCPAVPRPNMYCDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentachlorothiophenol zinc salt | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 5.2398 | RDKit |
| Molar Refractivity | 58.74400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 343.753301632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 347.80 g/mol. Edit any field — others recompute live.
