フィプロニル‐スルフィド標準品

Fipronil sulfide

HCID 9953940

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 120067-83-6
標準SMILES: N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC(F)(F)F
InChIKey: FQXWEKADCSXYOC-UHFFFAOYSA-N
分子式: C12H4Cl2F6N4S
平均分子量: 421.1 g/mol
単同位体質量: 419.9437917

名称と識別子

優先名称: Fipronil sulfide
IUPAC: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
現地名: フィプロニル‐スルフィド標準品
英語名: FIPRONIL-SULFIDE
分子式: C12H4Cl2F6N4S
分子量: 421.15

名称と別名

Fipronil SulfideDTXSID50869644RefChem:599215DTXCID40817598fipronil-sulfide120067-83-65-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile1H-Pyrazole-3-carbonitrile, 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)thio)-5-Amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)thio)pyrazole-3-carbonitrile5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfanyl]-1H-pyrazole-3-carbonitrile5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)thio)-1H-pyrazole-3-carbonitrileC12H4Cl2F6N4S

名称をさらに表示

フィプロニル‐スルフィド標準品フィプロニルスルフィドフィプロニルスルフィド STANDARDフィプロニルスルフィド Standard, 100 µg/mL in Acetoneフィプロニル-スルフィド標準品Fipronil-suldeFipronil Sulfide @100 μg/mL in AcetoneMBO 45950Fipronil EP Impurity AC13645400 Fipronil-sulfideTrifluoromethylthio-pyrazoleFipronil-sulfide in AcetonitrileFipronil sulfide Solution, 1000ppmFipronil-sulfide 1000 μg/mL in Acetone

5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)thio]pyrazole-3-carbonitrileMB 45950SCHEMBL15406CHEBI:83488MSK20306MFCD08273815AKOS015908768Fipronil EP Impurity A;<br>Fipronil Sulfide

データベース識別子

CAS: 120067-83-6
PubChem CID: 9953940
DTXSID: DTXSID50869644
ChEBI: CHEBI:83488
Nikkaji: J514.721B

物性

構造計算による物性

XLogP: 5.5
極性表面積: 92.9 Å²
水素結合供与体数: 1
水素結合受容体数: 10
回転可能結合数: 2
重原子数: 25
形式電荷: 0
複雑度: 526

物理化学的性質

融点: 161 · 161-163 °C(Solv: toluene (108-88-3))
沸点: 393.2 · 393.2±42.0 °C(Predicted)
比重(密度): 1.76 · 1.76±0.1 g/cm3(Predicted)
酸解離定数(Pka): -4.16 · -4.16±0.20(Predicted)
InChI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
InChIKey: FQXWEKADCSXYOC-UHFFFAOYSA-N
SMILES: N1(C2=C(Cl)C=C(C(F)(F)F)C=C2Cl)C(N)=C(SC(F)(F)F)C(C#N)=N1
EPAの化学物質情報: 5 · 5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)thio]pyrazole-3-carbonitrile (120067-83-6)

安全と法規制

危険有害性情報

Regulatory InformationCommission Regulation (EC) No 451/2000

毒性情報

USGS Health-Based Screening Levels for Evaluating Water-Quality · 4 件

Fipronil sulfide

66610

Pesticide degradation product

Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

法規制情報

Regulatory InformationCommission Regulation (EC) No 451/2000

安全データ

wgk: WGK 3
毒劇物取締法: III
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Irrit. 2STOT RE 1 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

用途と製造

Use Classification · 3 件

Transformation products

Environmental transformation -> Pesticide transformation products (metabolite, successor)

Pesticides -> Insecticides -> Pyrazole insecticides -> Phenylpyrazole insecticides -> Transformation products

応用分野

使用Fipronil Sulfide is a degradation product of the insecticide Fipronil (F342200).

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補足説明 · 1 件

定義ChEBI: A member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfanyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil.