プロチオコナゾール代謝物標準品

alpha-(1-Chlorocyclopropyl)-alpha-((2-chlorophenyl)methyl)-1H-1,2,4-triazole-1-ethanol

HCID 119361

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 120983-64-4
標準SMILES: OC(Cc1ccccc1Cl)(Cn1cncn1)C1(Cl)CC1
InChIKey: HHUQPWODPBDTLI-UHFFFAOYSA-N
分子式: C14H15Cl2N3O
平均分子量: 312.2 g/mol
単同位体質量: 311.05921746

概要

Prothioconazole-desthio is an organochlorine compound.

名称と識別子

優先名称: alpha-(1-Chlorocyclopropyl)-alpha-((2-chlorophenyl)methyl)-1H-1,2,4-triazole-1-ethanol
IUPAC: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
現地名: プロチオコナゾール代謝物標準品
英語名: prothioconazole-desthio
分子式: C14H15Cl2N3O
分子量: 312.19

名称と別名

120983-64-4alpha-(1-Chlorocyclopropyl)-alpha-((2-chlorophenyl)methyl)-1H-1,2,4-triazole-1-ethanolRefChem:450900Prothioconazole-desthio2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-olDTXSID3044338Y3EX17303Q2-(1-Chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)-2-propanol3-Des-(triazolothiono) 3-(1,2,4-Thiazol-1-yl) Prothioconazole1H-1,2,4-Triazole-1-ethanol, .alpha.-(1-chlorocyclopropyl)-.alpha.-[(2-chlorophenyl)methyl]-SXX 0665

名称をさらに表示

プロチオコナゾール代謝物標準品CS_N-12866-20MG_プロチオコナゾールデスチオ体プロチオコナゾール代謝産物M17プロチオコナゾールデスチオ体プロチオコナゾール代謝産物M17プロチオコナゾール-デスチオプロチオコナゾールデスチオ標準品代謝物M17標準品ProthiocozoleImpurity5Prothioconazole Impurity 5C16555500 Prothioconazole-desthioProthioconazole-desthio in AcetonitrileProthioconazole-desthio Solution, 1000ppmL16555500ALProthioconazole-desthio 10μg/mLinProthioconazole-desthio 10 μg/mL in AcetonitrileProthioconazole-desthio, 10 μg /μL in acetonitrileProthioconazole-desthio Solution in Acetonitrile, 100μg/mL2-(1-CHLOROCYCLOPROPYL)-1-(2-CHLOROPHENYL)-3-(1,2,4-TRIAZOL-1-YL)-PROPAN-2-OL

1H-1,2,4-TRIAZOLE-1-ETHANOL, .ALPHA.-(1-CHLOROCYCLOPROPYL)-.ALPHA.-((2-CHLOROPHENYL)METHYL)-prothioconazole TP2M04 prothioconazole-desthioUNII-Y3EX17303QSCHEMBL2491761CHEMBL2288018DTXCID1024338SCHEMBL29405397

データベース識別子

CAS: 120983-64-4
PubChem CID: 119361
DTXSID: DTXSID3044338
ChEMBL: CHEMBL2288018
ChEBI: CHEBI:177046
UNII: Y3EX17303Q
EC Number: 691-449-7
Nikkaji: J3.121.280D

物性

構造計算による物性

XLogP: 2.7
極性表面積: 50.9 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: 5
重原子数: 20
形式電荷: 0
複雑度: 353

実験および物理化学的性質

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Collision Cross Section167.3 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID3044338]

物理化学的性質

融点: 108 °C · 108 °C
沸点: 508.2 · 508.2±60.0 °C(Predicted)
比重(密度): 1.42 · 1.42±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 13.25 · 13.25±0.29(Predicted)
BRN: 13200866 · 13200866
主な用途: 農業環境
InChI: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2
InChIKey: HHUQPWODPBDTLI-UHFFFAOYSA-N
SMILES: N1(CC(C2(Cl)CC2)(CC2=CC=CC=C2Cl)O)C=NC=N1
EPAの化学物質情報: 1 H-1,2,4-Triazole-1-ethanol, · 1H-1,2,4-Triazole-1-ethanol, .alpha.-(1-chlorocyclopropyl)-.alpha.-[(2-chlorophenyl)methyl]- (120983-64-4)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (93.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 31 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationCouncil Directive (EEC) No 414/1991 (Repealed by Reg. EC No 1107/2009 (amended))

Hazard Classes and CategoriesAcute Tox. 4 (93.5%)

安全データ

wgk: 3
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Repr. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

応用分野

使用3-Des-(triazolothiono) 3-(1,2,4-Thiazol-1-yl) Prothioconazole is derived from Prothioconazole (P838830), which is an antifungal metabolite used in agricultural fungicides and herbicides.