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Pentachlorothiophenol Zinc Salt
CAS: 117-97-5 | C6HCl5SZn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117-97-5
Molecular Formula:
C6HCl5SZn
Molecular Mass:
347.80 g/mol
Names and Synonyms:
Pentachlorothiophenol Zinc Salt
Benzenethiol, 2,3,4,5,6-pentachloro-, zinc salt (2:1)
Benzenethiol, pentachloro-, zinc salt
Zinc, bis[(pentachlorophenyl)thio]-
Benzenethiol, pentachloro-, Zn deriv.
Saginol
Zinc pentachlorothiophenate
Renacit IV
Pentachlorobenzenethiol zinc salt
Pentachlorothiophenol zinc salt
Renacit 4
Reptazin Zn
Endor
Zinc pentachlorothiophenolate
Zinc Pentachlorothiophenol
Dansof Z
Rhenogran Zn-PCTP 70
Identifiers:
SMILES:
Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Zn]
InChI:
InChI=1S/C6HCl5S.Zn/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 347.80 g/mol | CAS Common Chemistry |
| 347.796 g/mol | RDKit | |
| 343.753301632 g/mol | RDKit | |
| 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 | RDKit |
