１［４クロロ３（２，２，３，３，３ペンタフルオロプロポキシメチル）フェニル］５フェニル１Ｈ１，２，４トリアゾル３カルボキサミド

Flupoxam

HCID 86353CAS 119126-15-7

部分構造検索類似構造を探す

基本情報

標準SMILES: NC(=O)c1nc(-c2ccccc2)n(-c2ccc(Cl)c(COCC(F)(F)C(F)(F)F)c2)n1
InChIKey: AOQMRUTZEYVDIL-UHFFFAOYSA-N
分子式: C19H14ClF5N4O2
平均分子量: 460.8 g/mol
単同位体質量: 460.07254447

概要

Flupoxam is a benzyl ether.

名称と識別子

優先名称: Flupoxam
IUPAC: 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide
現地名: １［４クロロ３（２，２，３，３，３ペンタフルオロプロポキシメチル）フェニル］５フェニル１Ｈ１，２，４トリアゾル３カルボキサミド
英語名: 1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenyl-1,2 ,4-triazole-3-carboxamide
分子式: C19H14ClF5N4O2
分子量: 460.79

名称と別名

FlupoxamFlupoxam [ISO:BSI]UNII-G7Q93JFI8DG7Q93JFI8DFLUPOXAM [ISO]1-(4-chloro-3-((2,2,3,3,3-pentafluoropropoxy)methyl)phenyl)-5-phenyl-1H-1,2,4-triazole-3-carboxamideDTXSID7057943EC 411-750-71-{4-chloro-3-[(2,2,3,3,3-pentafluoropropoxy)methyl]phenyl}-5-phenyl-1H-1,2,4-triazole-3-carboxamide1-(4-Chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl)-5-phenyl-1H-1,2,4-triazole-3-carboxamide1-[4-CHLORO-3-((2,2,3,3,3-PENTAFLUOROPROPOXY)METHYL)PHENYL]-5-PHENYL-1H-1,2,4-TRIAZOLE-3-CARBOXAMIDE1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenyl-1H-1,2,4-triazole-3-carboxamide

名称をさらに表示

１［４クロロ３（２，２，３，３，３ペンタフルオロプロポキシメチル）フェニル］５フェニル１Ｈ１，２，４トリアゾル３カルボキサミドフルポキサム標準品フルポキサムFlupoxam StandardFlupoxam in methanolFlupoxam 100 μg/mL in Acetonitrile1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenyl-1,2 ,4-triazole-3-carboxamide1H-1,2,4-Triazole-3-carboxamide, 1-[4-chloro-3-[(2,2,3,3,3-pentafluoropropoxy)methyl]phenyl]-5-phenyl-

1H-1,2,4-Triazole-3-carboxamide, 1-(4-chloro-3-((2,2,3,3,3-pentafluoropropoxy)methyl)phenyl)-5-phenyl-RefChem:141023DTXCID5031711411-750-7119126-15-71-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamideKNW-739MON-18500

データベース識別子

CAS: 119126-15-7
PubChem CID: 86353
DTXSID: DTXSID7057943
ChEBI: CHEBI:81818
UNII: G7Q93JFI8D
EC Number: 411-750-7
Nikkaji: J667.924B

物性

構造計算による物性

XLogP: 4.6
極性表面積: 83 Å²
水素結合供与体数: 1
水素結合受容体数: 9
回転可能結合数: 7
重原子数: 31
形式電荷: 0
複雑度: 621

実験および物理化学的性質

PFAS · 3 件

PFAS -> Other/unspecified

PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

PFAS -> Other/unspecified

Pesticides · 2 件

Herbicides

Active substance -> EU Pesticides database: Not approved

LogP3.27

Melting Point144 - 148 °C

Physical DescriptionSolid

物理化学的性質

融点: 151 ℃ · approximate 151℃
沸点: 555.7 · 555.7±60.0 °C(Predicted)
比重(密度): 1.49 · 1.49±0.1 g/cm3(Predicted)
酸解離定数(Pka): 14.35 · 14.35±0.50(Predicted)
Henry's Law Constant: 1.1 · 1.1×102 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
EPAの化学物質情報: Flupoxam (119126-15-7)

安全と法規制

GHS分類

GHS Classification · 4 件

H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 2 件

2002/2076

Status: No longer Valid Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/2481

Hazard Classes and Categories · 2 件

Hazardous to the aquatic environment (chronic) - category 2

Aquatic Chronic 2

安全データ

risk_code: 51/53
hazard_code: N
safety_code: 61

化学と産業

薬理情報

Cellular LocationsMembrane

応用分野

使用Flupoxam is a pesticide residue in food and vegetables. It also functions as a herbicide for agricultural purposes.

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