基本情報
- CAS
28343-61-5- 標準SMILES
N#Cc1c(O)c(Cl)c(Cl)c(C#N)c1Cl- InChIKey
MDQKYGOECVSPIW-UHFFFAOYSA-N- 分子式
- C8HCl3N2O
- 平均分子量
- 247.5 g/mol
- 単同位体質量
- 245.915446
概要
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-).
名称と識別子
- 優先名称
- 4-Hydroxy-2,5,6-trichloroisophthalonitrile
- IUPAC
- 2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile
- 英語名
- Chlorothalonil-4-hydroxy
- 分子式
- C8HCl3N2O
- 分子量
- 247.47
名称と別名
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
名称をさらに表示
TPN-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
データベース識別子
- CAS
28343-61-5- PubChem CID
- 34217
- DTXSID
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 67.8 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 0
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 317
実験および物理化学的性質
Pesticides
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticide -> transformation product
Pesticide (4-Hydroxychlorothalonil) -> USDA PDB
Pesticide degradation product
物理化学的性質
- 融点
- 262 · 262-264 °C(Solv: ethanol (64-17-5))
- 沸点
- 355 · 355.0±42.0 °C(Predicted)
- 比重(密度)
- 1.75 · 1.75±0.1 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- DMSO (Slightly), Methanol (Slightly)
- 外見
- Solid
- 酸解離定数(Pka)
- 1.67 · 1.67±0.33(Predicted)
- 色
- Off-White to Pale Beige
- 主な用途
- 農業環境
- 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の化学物質情報
- 1 · 1,3-Benzenedicarbonitrile, 2,4,5-trichloro-6-hydroxy- (28343-61-5)
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
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.
危険有害性情報
Regulatory InformationCommission Regulation No 844/2012
Hazard Classes and CategoriesAcute Tox. 3 (96.6%)
毒性情報
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
安全データ
- wgk
- WGK 3
- Hazard Classifications
- Acute Tox. 2 InhalationAquatic Acute 1Aquatic Chronic 1Carc. 2Eye Dam. 1Skin Sens. 1STOT SE 3
- ストレージクラス
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
化学と産業
薬理情報
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.
用途と製造
Use Classification
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Transformation products
応用分野
使用Hydroxychlorothalonil is a metabolite of Chlorothalonil (C411250).
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