基本情報
- CAS
1825-19-0- 標準SMILES
CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl- InChIKey
LGZZJTIUEJNNKV-UHFFFAOYSA-N- 分子式
- C7H3Cl5S
- 平均分子量
- 296.4 g/mol
- 単同位体質量
- 293.83981
名称と識別子
- 優先名称
- Pentachlorothioanisole
- IUPAC
- 1,2,3,4,5-pentachloro-6-methylsulfanylbenzene
- 現地名
- ペンタクロロチオアニソール
- 英語名
- Pentachlorothioanisole
- 分子式
- C7H3Cl5S
- 分子量
- 296.43
名称と別名
Pentachlorothioanisole1825-19-0PctasMethyl pentachlorophenyl sulfideBenzene, pentachloro(methylthio)-MethylthiopentachlorobenzenePentachloro(methylthio)benzeneSulfide, methyl pentachlorophenylPENTACHLOROPHENYL METHYL SULFIDEPentachloromethylthiobenzeneDTXSID30422639FRH35YH8R
名称をさらに表示
ペンタクロロチオアニソール1-(メチルチオ)-2,3,4,5,6-ペンタクロロベンゼン2,3,4,5,6-ペンタクロロ-1-(メチルチオ)ベンゼンメチル(ペンタクロロフェニル)スルフィドメチルペンタクロロフェニルスルフィドメチルペンタクロロフェニルスルフィド標準品1,2,3,5,6-ペンタクロロ-4-(メチルチオ)ベンゼンペンタクロロチオアニソール標準品メチルペンタクロロフェニルスルフィド STANDARDメチルペンタクロロフェニルスルフィド Standard, 100 µg/mL in MeOH1,2,3,4,5-ペンタクロロ-6-(メチルスルファニル)ベンゼン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
データベース識別子
- CAS
1825-19-0- PubChem CID
- 15766
- DTXSID
DTXSID3042263- ChEMBL
CHEMBL3185325- UNII
- 9FRH35YH8R
- EC Number
- 217-363-8
- Nikkaji
- J199.644D
物性
構造計算による物性
- XLogP
- 5.6
- 極性表面積
- 25.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 162
実験および物理化学的性質
Chemical ClassesOther Classes -> Halogenated Monoaromatics
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
PesticidesPesticide (Pentachlorophenyl methyl sulfide) -> USDA PDB
Physical DescriptionWhite to pale brown solid; [MSDSonline]
物理化学的性質
- 融点
- 95 °C · 95 °C
- 沸点
- 318.5 · 318.5±42.0 °C(Predicted)
- 比重(密度)
- 1.68 · 1.68±0.1 g/cm3(Predicted)
- 貯蔵温度
- Refrigerator
- 溶解性
- クロロホルム（少量）、ジクロロメタン（少量）、酢酸エチル（少量）
- 外見
- 個体
- 色
- ホワイトからオフホワイト
- 主な用途
- 農業環境
- 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
- CAS データベース
- 1825 · 1825-19-0(CAS DataBase Reference)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
Hazards SummaryIntraperitoneal LD50 (mice) = 8700 mg/kg; [RTECS] See Hexachlorobenzene.
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
毒性情報
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.
Non-Human Toxicity ExcerptsPENTACHLOROTHIOANISOL ADVERSELY AFFECTED THE GROWTH OF RICE PLANTS, ESP THAT OF ROOT.
安全データ
- wgk
- WGK 3
- rtecs
- WQ5520000
- hs_code
- 2930.90.2900
- Hazard Classifications
- Aquatic Chronic 4
- ストレージクラス
- 11 - Combustible Solids
- 有毒物質データの
- 1825-19-0(Hazardous Substances Data)
化学と産業
薬理情報
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.
用途と製造
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
(1977) NOT PRODUCED COMMERCIALLY IN US
(1979) NOT PRODUCED COMMERCIALLY IN US
Methods of ManufacturingPROBABLY BY REACTION OF THE SODIUM SALT OF PENTACHLOROTHIOPHENOL WITH METHYL IODIDE
応用分野
使用Pentachlorothioanisole is used in the preparation of arenethiols and arenethiolates as seen in agrochemicals or fungicides.
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