기본 정보
- CAS
28343-61-5- 표준 SMILES
N#Cc1c(O)c(Cl)c(Cl)c(C#N)c1Cl- InChIKey
MDQKYGOECVSPIW-UHFFFAOYSA-N- 분자식
- C8HCl3N2O
- 평균 분자량
- 247.5 g/mol
- 단동위원소 질량
- 245.915446
개요
4-hydroxychlorothalonil is a member of the class of trichlorophenols that is isophthalonitrile substituted at positions 2, 4 and 5 by chloro groups and at position 6 by a hydroxy group. The major metabolite of chlorothalonil. It has a role as a bacterial xenobiotic metabolite. It is a member of trichlorophenols and a nitrile. It is functionally related to an isophthalonitrile. It is a conjugate acid of a 4-hydroxychlorothalonil(1-).
이름 및 식별자
- 우선 이름
- 4-Hydroxy-2,5,6-trichloroisophthalonitrile
- IUPAC
- 2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile
- 현지명
- 클로로탈로닐-4-하이드록시
- 영어명
- Chlorothalonil-4-hydroxy
- 분자식
- C8HCl3N2O
- 분자량
- 247.47
이름 및 동의어
28343-61-54-Hydroxy-2,5,6-trichloroisophthalonitrilehydroxychlorothalonil4-Hydroxy-2,5,6-trichloro-1,3-benzenedicarbonitrileIQJ3P52AEEDTXSID90182586RefChem:523727DTXCID301050772,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrileHydroxy ChlorothalonilCHLOROTHALONIL-4-HYDROXY4-hydroxychlorothalonil
이름 더 보기
클로로탈로닐-4-하이드록시TPN-OHSDS 3701Tribenoside Impurity 6Chlorothalonil Metabolite R182281DRE-C11510400 Chlorothalonil-4-hydroxy2,4,5-Trichloro-6-hydroxy- isophthalonitrile
2,4,5-Trichloro-6-hydroxyisophthalonitrile1,3-Benzenedicarbonitrile, 2,4,5-trichloro-6-hydroxy-1,3-Benzenedicarbonitrile, 4-hydroxy-2,5,6-trichloro-Isophthalonitrile, 2,4,5-trichloro-6-hydroxy-C8HCl3N2OBRN 2653044UNII-IQJ3P52AEEchlorothalonil TP1
데이터베이스 식별자
- CAS
28343-61-5
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 67.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 317
실험 및 물리화학적 성질
Pesticides
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticide -> transformation product
Pesticide (4-Hydroxychlorothalonil) -> USDA PDB
Pesticide degradation product
물리화학적 성질
- 녹는점
- 262 · 262-264 °C(Solv: ethanol (64-17-5))
- 끓는 점
- 355 · 355.0±42.0 °C(Predicted)
- 밀도
- 1.75 · 1.75±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 1.67 · 1.67±0.33(Predicted)
- 색상
- 미색부터 페일 베이지까지
- 주요 응용
- 농업환경
- InChI
- 1S/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H
- InChIKey
- MDQKYGOECVSPIW-UHFFFAOYSA-N
- SMILES
- ClC1=C(C#N)C(Cl)=C(Cl)C(O)=C1C#N
- EPA
- 1 · 1,3-Benzenedicarbonitrile, 2,4,5-trichloro-6-hydroxy- (28343-61-5)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (96.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P264, P270, P301+P316, P319, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 29 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationCommission Regulation No 844/2012
Hazard Classes and CategoriesAcute Tox. 3 (96.6%)
독성 정보
USGS Health-Based Screening Levels for Evaluating Water-Quality
4-Hydroxychlorothalonil
68336
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
안전 데이터
- wgk
- WGK 3
- Hazard Classifications
- Acute Tox. 2 InhalationAquatic Acute 1Aquatic Chronic 1Carc. 2Eye Dam. 1Skin Sens. 1STOT SE 3
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Chemicals that kill or inhibit the growth of fungi in agricultural applications, on wood, plastics, or other materials, in swimming pools, etc.
Agents destructive to snails and other mollusks.
용도 및 제조
Use Classification
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Transformation products
응용 분야
용도Hydroxychlorothalonil is a metabolite of Chlorothalonil (C411250).
공급사21 곳
艾吉析科技（上海）有限公司17717235263 · [email protected]
江苏智芯廷科技有限公司18221391031 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海艾梯西生物科技有限公司18721763493 · [email protected]
上海毕楷科技有限公司18516304666 · [email protected]
深圳振强药物研发有限公司
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