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Molecule
Pentachlorothioanisole
CAS: 1825-19-0 · C7H3Cl5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1825-19-0
- Molecular Formula
- C7H3Cl5S
- Molecular Mass
- 296.43 g/mol
Identifiers
CAS Registry Number
1825-19-0
SMILES
CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChI Key
LGZZJTIUEJNNKV-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl5S/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
Names and Synonyms
- Pentachlorothioanisole Synonym
- Benzene, 1,2,3,4,5-pentachloro-6-(methylthio)- Synonym
- 1,2,3,4,5-Pentachloro-6-(methylthio)benzene Synonym
- Methyl pentachlorophenyl sulfide Synonym
- Pentachlorothioanisole Synonym
- Pentachloro(methylthio)benzene Synonym
- Methylthiopentachlorobenzene Synonym
- Pentachlorophenyl methyl sulfide Synonym
- PCTA Synonym
- 1,2,3,4,5-Pentachloro-6-methylsulfanylbenzene Synonym
- 1,2,3,4,5-Pentachloro-6-(methylsulfanyl)benzene Synonym
- Sulfide, methyl pentachlorophenyl Synonym
- Benzene, pentachloro(methylthio)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.43 g/mol | CAS Common Chemistry |
| 296.433 g/mol | RDKit | |
| 298.304 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 293.839809496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| 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 = 296.43 g/mol. Edit any field — others recompute live.
