CAS 120983-64-4 alpha-(1-Chlorocyclopropyl)-alpha-((2-chlorophenyl)methyl)-1H-1,2,4-triazole-1-ethanol (HCID 119361)

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Basic information

CAS: 120983-64-4
Standard SMILES: OC(Cc1ccccc1Cl)(Cn1cncn1)C1(Cl)CC1
InChIKey: HHUQPWODPBDTLI-UHFFFAOYSA-N
Molecular formula: C14H15Cl2N3O
Average molar mass: 312.2 g/mol
Monoisotopic mass: 311.05921746

Overview

Prothioconazole-desthio is an organochlorine compound.

Names & identifiers

Preferred name: 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
English name: prothioconazole-desthio
Molecular formula: C14H15Cl2N3O
Molecular weight: 312.19

Names & synonyms

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

Show more names

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 acetonitrile

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 50.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 20
Formal charge: 0
Complexity: 353

Experimental & physicochemical properties

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]

Physicochemical properties

Melting point: 108 °C · 108 °C
Boiling point: 508.2 · 508.2±60.0 °C(Predicted)
Density: 1.42 · 1.42±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 13.25 · 13.25±0.29(Predicted)
Appearance: White to off-white Solid
BRN: 13200866 · 13200866
Major Application: agricultureenvironmental
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

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Regulatory InformationCouncil Directive (EEC) No 414/1991 (Repealed by Reg.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

Hazard Classes and CategoriesAcute Tox. 4 (93.5%)

Safety data

wgk: 3
Signal word: Warning
Symbol(GHS): GHS09
Storage Class: 11 - Combustible Solids
Hazard statements: H410
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Repr. 2
Precautionary statements: P273-P391-P501

Chemistry & industry

Uses & manufacturing

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

Applications

Uses3-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.