4-ブロモ-2-(4-クロロフェニル)-5-(トリフルオロメチル)-1H-ピロール-3-カルボニトリル

Tralopyril

HCID 183559

基本情報

CAS: 122454-29-9
標準SMILES: N#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1Br
InChIKey: XNFIRYXKTXAHAC-UHFFFAOYSA-N
分子式: C12H5BrClF3N2
平均分子量: 349.53 g/mol
単同位体質量: 347.9276726

概要

Tralopyril is a pyrrole resulting from the N-dealkylation of the ethoxymethyl group of chlorfenapyr. It is the active insecticide of the proinsecticide chlorfenapyr. It has a role as an acaricide, an insecticide and an antifouling biocide. It is a nitrile, an organochlorine insecticide, a member of pyrroles, an organobromine compound, an organochlorine acaricide, an organofluorine insecticide, an organofluorine acaricide and a member of monochlorobenzenes.

名称と識別子

優先名称: Tralopyril
IUPAC: 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
現地名: 4-ブロモ-2-(4-クロロフェニル)-5-(トリフルオロメチル)-1H-ピロール-3-カルボニトリル
英語名: Tralopyril
分子式: C12H5BrClF3N2
分子量: 349.53

名称と別名

Tralopyril122454-29-94-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrileEconea1H-Pyrrole-3-carbonitrile, 4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-DTXSID6041503MEC6MCY7QB4-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrileAC-303268DTXCID4021503CHEBI:1414974-bromo-2-(p-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile

名称をさらに表示

4-ブロモ-2-(4-クロロフェニル)-5-(トリフルオロメチル)-1H-ピロール-3-カルボニトリルトラロピリル4-ブロモ-5-(トリフルオロメチル)-2-(4-クロロフェニル)-1H-ピロール-3-カルボニトリルエコネアralopyril4-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-...TralopyhrilBromopyrrolic nitrileTralopyril (Standard)Hexazinone Impurity 20? Bromopyrrolidone (Tralopyril)

CL-303268RefChem:190553602-784-5Tralopyril [ISO]MFCD13184274N-Deethoxymethyl Chlorfenapyr1H-Pyrrole-3-carbonitrile,4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-UNII-MEC6MCY7QB

データベース識別子

CAS: 122454-29-9
PubChem CID: 183559
DTXSID: DTXSID6041503
ChEMBL: CHEMBL2253356
ChEBI: CHEBI:141497
UNII: MEC6MCY7QB
EC Number: 602-784-5
Nikkaji: J754.617C

物性

構造計算による物性

XLogP: 4.3
極性表面積: 39.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 19
形式電荷: 0
複雑度: 373

実験および物理化学的性質

Collision Cross Section157.9 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6041503]

物理化学的性質

沸点: 450.6 · 450.6±45.0 °C(Predicted)
比重(密度): 1.78 · 1.78±0.1 g/cm3(Predicted)
酸解離定数(Pka): 10.24 · 10.24±0.50(Predicted)
Henry's Law Constant: 4.5 · 4.5×103 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: InChI=1S/C12H5BrClF3N2/c13-9-8(5-18)10(19-11(9)12(15,16)17)6-1-3-7(14)4-2-6/h1-4,19H
InChIKey: XNFIRYXKTXAHAC-UHFFFAOYSA-N
SMILES: N1C(C(F)(F)F)=C(Br)C(C#N)=C1C1=CC=C(Cl)C=C1
EPAの化学物質情報: 4 · 4-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile (122454-29-9)

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 5.7% (5 of 87) of reports.

Danger

H300 (21.8%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 87 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

危険有害性情報

Regulatory Information1H-Pyrrole-3-carbonitrile, 4-bromo-2-(4-chlorophenyl)-5-: HSNO Approval: HSR006716 Approved with controls

Hazard Classes and Categories · 2 件

Acute Tox. 2 (21.8%)

Hazardous to the aquatic environment (Acute) - Category 1

安全データ

risk_code: 50/53
化審法: (取消)優先評価化学物質
hazard_code: N
safety_code: 60-61

化学と産業

応用分野 · 1 件

使用N-Deethoxymethyl Chlorfenapyr is a primary metabolite of Chlorfenapyr (C428500). Chlorfenapyr is a halogenated pyrrole based pro-insecticide. Chlorfenapyr functions by metabolizing into an active insecticide after entering the host. Chlorfenapyr is used primarily as a means of pest control on cotton.

上流・下流製品情報

上流原料

5(2H)-Oxazolone, 4-(4-chlorophenyl)-2-(trifluoromethyl)-2-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile DL-2-(4-クロロフェニル)グリシン

サプライヤー100 社

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

山东省佳烨生物科技有限公司0538-7555521 13176825516 · [email protected]

補足説明 · 1 件

定義ChEBI: Tralopyril is a pyrrole resulting from the N-dealkylation of the ethoxymethyl group of chlorfenapyr. It is the active insecticide of the proinsecticide chlorfenapyr. It has a role as an acaricide, an insecticide and an antifouling biocide. It is an organochlorine acaricide, an organochlorine insecticide, an organofluorine acaricide, an organofluorine insecticide, a member of pyrroles, a nitrile, a member of monochlorobenzenes and an organobromine compound.