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Pentachlorothioanisole
CAS: 1825-19-0 | C7H3Cl5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1825-19-0
Molecular Formula:
C7H3Cl5S
Molecular Mass:
296.43 g/mol
Names and Synonyms:
Pentachlorothioanisole
Benzene, 1,2,3,4,5-pentachloro-6-(methylthio)-
1,2,3,4,5-Pentachloro-6-(methylthio)benzene
Methyl pentachlorophenyl sulfide
Pentachlorothioanisole
Pentachloro(methylthio)benzene
Methylthiopentachlorobenzene
Pentachlorophenyl methyl sulfide
PCTA
1,2,3,4,5-Pentachloro-6-methylsulfanylbenzene
1,2,3,4,5-Pentachloro-6-(methylsulfanyl)benzene
Sulfide, methyl pentachlorophenyl
Benzene, pentachloro(methylthio)-
Identifiers:
SMILES:
CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChI:
InChI=1S/C7H3Cl5S/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
Key Properties
Melting Point
95-96 °C
CAS Common Chemistry
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 | 296.43 g/mol | CAS Common Chemistry |
| 296.433 g/mol | RDKit | |
| 293.839809496 g/mol | RDKit | |
| Canonical SMILES | ClC=1C(Cl)=C(Cl)C(SC)=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl5S/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LGZZJTIUEJNNKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | Pentachlorothioanisole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.6755 | RDKit |
| Molar Refractivity | 63.27300000000002 | RDKit |
