기본 정보
- CAS
1825-19-0- 표준 SMILES
CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl- InChIKey
LGZZJTIUEJNNKV-UHFFFAOYSA-N- 분자식
- C7H3Cl5S
- 평균 분자량
- 296.4 g/mol
- 단동위원소 질량
- 293.83981
이름 및 식별자
- 우선 이름
- Pentachlorothioanisole
- IUPAC
- 1,2,3,4,5-pentachloro-6-methylsulfanylbenzene
- 영어명
- Pentachlorothioanisole
- 분자식
- C7H3Cl5S
- 분자량
- 296.43
이름 및 동의어
Pentachlorothioanisole1825-19-0PctasMethyl pentachlorophenyl sulfideBenzene, pentachloro(methylthio)-MethylthiopentachlorobenzenePentachloro(methylthio)benzeneSulfide, methyl pentachlorophenylPENTACHLOROPHENYL METHYL SULFIDEPentachloromethylthiobenzeneDTXSID30422639FRH35YH8R
이름 더 보기
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
데이터베이스 식별자
- CAS
1825-19-0- PubChem CID
- 15766
- DTXSID
DTXSID3042263- ChEMBL
CHEMBL3185325- UNII
- 9FRH35YH8R
- EC Number
- 217-363-8
- Nikkaji
- J199.644D
물성
구조 계산 물성
- XLogP
- 5.6
- 극성 표면적
- 25.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 162
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Halogenated Monoaromatics
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
PesticidesPesticide (Pentachlorophenyl methyl sulfide) -> USDA PDB
Physical DescriptionWhite to pale brown solid; [MSDSonline]
물리화학적 성질
- 녹는점
- 95 °C · 95 °C
- 끓는 점
- 318.5 · 318.5±42.0 °C(Predicted)
- 밀도
- 1.68 · 1.68±0.1 g/cm3(Predicted)
- 저장 조건
- Refrigerator
- 용해도
- 클로로포름(난용성), 디클로로메탄 (약간 용해됨), 아세트산에틸 (약간 용해됨)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- 주요 응용
- 농업환경
- InChI
- 1S/C7H3Cl5S/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
- InChIKey
- LGZZJTIUEJNNKV-UHFFFAOYSA-N
- SMILES
- CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
Hazards SummaryIntraperitoneal LD50 (mice) = 8700 mg/kg; [RTECS] See Hexachlorobenzene.
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
독성 정보
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.
화학 및 산업
약리 정보
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.
용도 및 제조
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
U.S. Production
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