Pentachlorothioanisole
Basic information
- CAS
1825-19-0- Standard SMILES
CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl- InChIKey
LGZZJTIUEJNNKV-UHFFFAOYSA-N- Molecular formula
- C7H3Cl5S
- Average molar mass
- 296.4 g/mol
- Monoisotopic mass
- 293.83981
Names & identifiers
- Preferred name
- Pentachlorothioanisole
- IUPAC
- 1,2,3,4,5-pentachloro-6-methylsulfanylbenzene
- English name
- Pentachlorothioanisole
- Molecular formula
- C7H3Cl5S
- Molecular weight
- 296.43
Names & synonyms
Pentachlorothioanisole1825-19-0PctasMethyl pentachlorophenyl sulfideBenzene, pentachloro(methylthio)-MethylthiopentachlorobenzenePentachloro(methylthio)benzeneSulfide, methyl pentachlorophenylPENTACHLOROPHENYL METHYL SULFIDEPentachloromethylthiobenzeneDTXSID30422639FRH35YH8R
Show more names
Iprodione Impurity 4Pentachlorothioanisole>PENTACHLOROTHIOANISOLE 97%PENTACHLOROTHIOANISOLE 99+%pentachloro(methylthio)-benzen
DTXCID1022263PCTA compoundRefChem:859699217-363-8methyl(perchlorophenyl)sulfaneBenzene, 1,2,3,4,5-pentachloro-6-(methylthio)-1,2,3,4,5-pentachloro-6-methylsulfanylbenzeneMFCD00013622
Database identifiers
- CAS
1825-19-0- PubChem CID
- 15766
- DTXSID
DTXSID3042263- ChEMBL
CHEMBL3185325- UNII
- 9FRH35YH8R
- EC Number
- 217-363-8
- Nikkaji
- J199.644D
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 162
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Monoaromatics
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
PesticidesPesticide (Pentachlorophenyl methyl sulfide) -> USDA PDB
Physical DescriptionWhite to pale brown solid; [MSDSonline]
Physicochemical properties
- Melting point
- 95 °C · 95 °C
- Boiling point
- 318.5 · 318.5±42.0 °C(Predicted)
- Density
- 1.68 · 1.68±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Sparingly), Dichloromethane (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- color
- White to Off-White
- Major Application
- agricultureenvironmental
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazards SummaryIntraperitoneal LD50 (mice) = 8700 mg/kg; [RTECS] See Hexachlorobenzene.
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Toxicology
Environmental Fate
PENTACHLOROPHENYL METHYL SULFIDE WAS CONVERTED INTO ITS SULFOXIDE & SULFONE ANALOGS IN NONSTERILIZED SOIL, BUT CONVERSION WAS BARELY OBSERVED IN AUTOCLAVED SOIL, SUGGESTING MICROBIAL PARTICIPATION.
FATE OF PENTACHLORONITROBENZENE IN 5 SOILS WITH (14)C-LABEL, 42-60% OF ORIGINAL RADIOACTIVITY WAS RECOVERED FROM SOILS CONSISTING OF SMALL AMT OF PENTACHLOROPHENYL METHYL SULFIDE.
PENTACHLOROTHIOANISOL WAS FOUND IN RICE PLANTS AS WELL AS IN SOIL TREATED WITH PENTACHLORONITROBENZENE. RESIDUE LEVELS WERE 0.037-0.04 PPM IN SOIL WHICH ADVERSELY AFFECTED GROWTH OF RICE PLANT, ESP THAT OF ROOT.
Food Survey ValuesSTUDIES WERE PERFORMED TO DETERMINE LEVELS OF RESIDUES OF PENTACHLORONITROBENZENE & RELATED COMPD IN PEANUT BUTTER. ONE RESIDUE IN HIGH CONCN IN 11 SAMPLES ANALYZED WAS PENTACHLOROTHIOANISOLE @ 61 PPB.
Fish/Seafood Concentrations1976 STUDY ON CONTAMINATION OF DUTCH COASTAL WATERS, MUSSELS WERE COLLECTED & ANALYZED, METHYLTHIOPENTACHLOROBENZENE PREVIOUSLY UNKNOWN IN AQUATIC FAUNA WAS ISOLATED, ITS CONCN RANGED FROM 0.005 TO 0.40 MG/KG.
Chemistry & industry
Pharmacology
Metabolism/Metabolites
PENTACHLOROTHIOANISOLE IS A METABOLITE OF PESTICIDES PENTACHLORONITROBENZENE & HEXACHLOROBENZENE.
PURE PENTACHLORONITROBENZENE ADMIN TO RHESUS MONKEYS AS SINGLE ORAL DOSES OF 0.5, 2 OR 91 MG/KG & IN 70-DAY FEEDING STUDY @ 2 PPM IN DAILY DIET. PENTACHLOROTHIOANISOLE WAS A MAJOR METABOLITE.
Absorption, Distribution and Excretion
1-DAY-OLD WHITE LEGHORN CHICKS FED GRADED LEVELS (0-1000 PPM) OF PENTACHLORONITROBENZENE LESS THAN OR EQUAL TO 8 WK. BIOACCUMULATION OF PENTACHLORONITROBENZENE OR ITS METABOLITES, PENTACHLOROANILINE & PENTACHLOROPHENYL METHYL SULFIDE IN TISSUES OCCURRED IN TRACE OR LOW CONCN.
PENTACHLOROTHIOANISOLE WAS IDENTIFIED IN LIVER OF RATS AFTER ADMIN OF HEXACHLOROBENZENE. FOLLOWING ADMIN OF SULFOXIDE & SULFONE OF PENTACHLOROTHIOANISOLE, IT & ITS METABOLITES WERE DETECTED IN EXCRETA, NO EVIDENCE WAS OBTAINED THAT PENTACHLOROTHIOANISOLE WAS EXCRETED UNCHANGED.
TISSUE DISTRIBUTION OF METHYL PENTACHLOROPHENYL SULFIDE WAS STUDIED IN PREGNANT C57B1/6 MICE.
METHYL PENTACHLOROPHENYL SULFIDE, METABOLITE OF PENTACHLORONITROBENZENE, WAS FOUND IN TISSUE OF TREATED ANIMALS (RAT, DOG, COW), WHICH TOGETHER WITH ABSENCE OF PENTACHLORONITROBENZENE INDICATED RAPID METABOLISM OF LATTER.
For more Absorption, Distribution and Excretion (Complete) data for PENTACHLOROPHENYL METHYL SULFIDE (9 total), please visit the HSDB record page.
Uses & manufacturing
Uses
A metabolite of pentachloronitrobenzene and hexachlorobenzene (pesticides); Used as a research chemical; Not commercially produced in the US; [HSDB]
Farming (Pesticides) [Category: Industry]
RESEARCH CHEMICAL
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
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Compound notes
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