alpha-(1-Chlorocyclopropyl)-alpha-((2-chlorophenyl)methyl)-1H-1,2,4-triazole-1-ethanol (HCID 119361)

개요

Prothioconazole-desthio is an organochlorine compound.

이름 및 식별자

우선 이름: 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
영어명: prothioconazole-desthio
분자식: C14H15Cl2N3O
분자량: 312.19

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 50.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 20
형식 전하: 0
복잡도: 353

실험 및 물리화학적 성질

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]

물리화학적 성질

녹는점: 108 °C · 108 °C
끓는 점: 508.2 · 508.2±60.0 °C(Predicted)
밀도: 1.42 · 1.42±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 13.25 · 13.25±0.29(Predicted)
BRN: 13200866 · 13200866
주요 응용: 농업환경
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: 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)

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory InformationCouncil Directive (EEC) No 414/1991 (Repealed by Reg.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

Hazard Classes and CategoriesAcute Tox. 4 (93.5%)

안전 데이터

wgk: 3
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Repr. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

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

응용 분야

용도3-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.