CAS 129558-76-5 Tolfenpyrad (HCID 10110536)

基本情報

CAS: 129558-76-5
標準SMILES: CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl
InChIKey: WPALTCMYPARVNV-UHFFFAOYSA-N
分子式: C21H22ClN3O2
平均分子量: 383.9 g/mol
単同位体質量: 383.14005462

概要

Tolfenpyrad is an aromatic amide obtained by formal condensation of the carboxy group of 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylic acid with the amino group of 1-[4-(4-methylphenoxy)phenyl]methylamine. It has a role as an agrochemical, an antifungal agent, a mitochondrial NADH:ubiquinone reductase inhibitor and an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor. It is a pyrazole insecticide, an aromatic ether, an organochlorine compound and an aromatic amide.

名称と識別子

優先名称: Tolfenpyrad
IUPAC: 4-chloro-3-ethyl-1-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-5-carboxamide
現地名: トルフェンピラド
英語名: TOLFENPYRAD
分子式: C21H22ClN3O2
分子量: 383.87

名称と別名

tolfenpyrad129558-76-5OHA74571QT4-chloro-3-ethyl-1-methyl-N-(4-(p-tolyloxy)benzyl)pyrazole-5-carboxamideDTXSID6057952CHEBI:386284-chloro-3-ethyl-1-methyl-N-((4-(4-methylphenoxy)phenyl)methyl)-1H-pyrazole-5-carboxamide4-CHLORO-3-ETHYL-1-METHYL-N-[4-(P-TOLYLOXY)BENZYL]PYRAZOLE-5-CARBOXAMIDE4-chloro-3-ethyl-1-methyl-N-[4-(4-methylphenoxy)benzyl]-1H-pyrazole-5-carboxamide4-Chloro-3-ethyl-1-methyl-N-{[4-(4-methylphenoxy)phenyl]methyl}-1H-pyrazole-5-carboxamide4-chloro-3-ethyl-1-methyl-N-(4-(4-methylphenoxy)benzyl)-1H-pyrazole-5-carboxamideRefChem:190289

名称をさらに表示

トルフェンピラド標準品トルフェンピラド４-クロロ-３-エチル-１-メチル-Ｎ-［４-（ｐ-トリルオキシ）ベンジル］ピラゾール-５-カルボキサミド（トルフェンピラド）4-クロロ-3-エチル-1-メチル-N-[4-(パラトリルオキシ)ベンジル]ピラゾール-5-カルボキサミド (別名トルフェンピラド)トルフェンピラド標準物質N-[4-(p-トリルオキシ)ベンジル]-1-メチル-3-エチル-4-クロロ-1H-ピラゾール-5-カルボアミド4-クロロ-3-エチル-1-メチル-N-[4-(p-トリルオキシ)ベンジル]-1H-ピラゾール-5-カルボアミド4-クロロ-3-エチル-1-メチル-N-[4-(パラトリルオキシ)ベンジル]ピラゾール-5-カルボキサミド4-クロロ-3-エチル-1-メチル-N-{[4-(4-メチルフェノキシ)フェニル]メチル}-1H-ピラゾール-5-カルボキサミド

物性

構造計算による物性

XLogP: 4.7
極性表面積: 56.2 Å²
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: 6
重原子数: 27
形式電荷: 0
複雑度: 476

実験および物理化学的性質

Pesticides · 3 件

Agrochemicals -> Pesticide active substances

Active substance -> EU Pesticides database: Not approved

Pesticide (Tolfenpyrad) -> USDA PDB

物理化学的性質

融点: 87 · 87~89℃
沸点: 540 · 540.0±50.0 °C(Predicted)
比重(密度): 1.21 · 1.21±0.1 g/cm3(Predicted)
貯蔵温度: 0 · 0-6°C
溶解性: Chloroform (Slightly), DMSO (Slightly)
酸解離定数(Pka): 13.11 · 13.11±0.46(Predicted)
外見: Solid
色: White to off-white
BRN: 13666608 · 13666608
InChI: InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)
InChIKey: WPALTCMYPARVNV-UHFFFAOYSA-N
SMILES: N1(C)C(C(NCC2=CC=C(OC3=CC=C(C)C=C3)C=C2)=O)=C(Cl)C(CC)=N1
CAS データベース: 129558 · 129558-76-5
EPAの化学物質情報: 1 H-Pyrazole-5-carboxamide, · 1H-Pyrazole-5-carboxamide, 4-chloro-3-ethyl-1-methyl-N-[[4-(4-ethylphenoxy)phenyl]methyl]- (129558-76-5)

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302+H332 (78.8%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]

P260, P261, P264, P270, P271, P273, P301+P317, P304+P340, P317, P319, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 85 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H301: Toxic if swallowed [Danger Acute toxicity, oral]

危険有害性情報

Regulatory InformationTolfenpyrad is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)

Hazard Classes and Categories · 3 件

Acute Tox. 4 (97.6%)

Acute toxicity (Oral) - Category 3

毒性情報

RAIS Toxicity Values · 4 件

0.1

OPP

0.006

OPP

EPA Human Health Benchmarks for Pesticides · 6 件

Tolfenpyrad

0.1

700

Children

0.006

安全データ

wgk: 3
ridadr: UN 3077 9 / PGIII
PRTR法: 第1種指定化学物質
risk_code: 20/22-50/53
hazard_code: Xn,N
safety_code: 60-61

化学と産業

応用分野

用途殺虫剤広範囲の害虫種

使用Tolfenpyrad

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化合物ノート

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トルフェンピラド