기본 정보
- CAS
205650-65-3- 표준 SMILES
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(F)(F)F- InChIKey
JWKXVHLIRTVXLD-UHFFFAOYSA-N- 분자식
- C12H4Cl2F6N4
- 평균 분자량
- 389.08 g/mol
- 단동위원소 질량
- 387.9717205
개요
Fipronil-desulfinyl is 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, and amino groups, respectively. It has a role as a marine xenobiotic metabolite. It is a nitrile, a dichlorobenzene, a member of pyrazoles and a member of (trifluoromethyl)benzenes.
이름 및 식별자
- 우선 이름
- 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyrazole-3-carbonitrile
- IUPAC
- 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazole-3-carbonitrile
- 영어명
- FIPRONIL-DESULFINYL
- 분자식
- C12H4Cl2F6N4
- 분자량
- 389.08
이름 및 동의어
Fipronil DesulfinylFIPRONIL-DESULFINYLDesulfinylfipronil5-Amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-(trifluoromethyl)-1H-pyrazole-3-carbonitrileFipronil metabolite 46513UNII-A9Y6W9QM9DA9Y6W9QM9DJ783.262AMB-465135-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyrazole-3-carbonitrile1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-Pyrazole-3-carbonitrile, 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-(trifluoromethyl)-
이름 더 보기
MB 46513Fipronil desulfinyl SolutionHPLC≥94%FluoromethanenitrileFipronil desulfinyl (Standard)Fipronil-desulfinyl in AcetonitrileFipronil Desulfinyl Solution, 1000ppmFipronil Desulfinyl @100 μg/mL in AcetoneFipronil-desulfinyl 10.0 μg/ml AcetonitrileL13645300ALFipronil-desulfinyL10μg/mLin Ace
DTXSID0043719CHEBI:83489RefChem:198861DTXCID8023719205650-65-35-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazole-3-carbonitrileC12H4Cl2F6N4orb2695734
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 67.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 506
실험 및 물리화학적 성질
Pesticides
Pesticides -> Insecticides -> Pyrazole insecticides -> Phenylpyrazole insecticides -> Transformation products
Pesticide degradation product
물리화학적 성질
- 녹는점
- 189 · 189-190°C
- 끓는 점
- 440.6 · 440.6±45.0 °C(Predicted)
- 밀도
- 1.73 · 1.73±0.1 g/cm3(Predicted)
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- -4.15 · -4.15±0.20(Predicted)
- 주요 응용
- 농업환경
- InChI
- InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2
- InChIKey
- JWKXVHLIRTVXLD-UHFFFAOYSA-N
- SMILES
- N1(C2=C(Cl)C=C(C(F)(F)F)C=C2Cl)C(N)=C(C(F)(F)F)C(C#N)=N1
- EPA
- 1 H-Pyrazole-3-carbonitrile, · 1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)- (205650-65-3)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationCommission Regulation (EC) No 451/2000
Hazard Classes and CategoriesAcute Tox. 2 (100%)
독성 정보
USGS Health-Based Screening Levels for Evaluating Water-Quality
Desulfinylfipronil
66607
Pesticide degradation product
1
Photodegradate (MB 46513) of fipronil CASRN 120068373
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
안전 데이터
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGII
- risk_code
- 28
- hazard_code
- T+
- safety_code
- 28-36/37-45
- Hazard Classifications
- Acute Tox. 2 Oral
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
화학 및 산업
용도 및 제조
Use ClassificationPesticides -> Insecticides -> Pyrazole insecticides -> Phenylpyrazole insecticides -> Transformation products
응용 분야
용도Fipronil Desulfinyl is a photodegradation product of Fipronil (F342200).
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