Pyraflufen-ethyl

Base Information

• Chemical Name: Pyraflufen-ethyl
• CAS No.: 129630-19-9
• Molecular Formula: C15H13Cl2F3N2O4
• Molecular Weight: 413.18
• Hs Code.: 29331990
• European Community (EC) Number: 603-347-1
• UNII: XOC9Q2DLMI
• DSSTox Substance ID: DTXSID8034871
• Nikkaji Number: J653.644A
• Wikidata: Q2119649
• ChEMBL ID: CHEMBL1905010
• Mol file: 129630-19-9.mol

Synonyms:Pyraflufen-ethyl;129630-19-9;Pyraflufen-ethyl [ISO:BSI];Thunderbolt;UNII-XOC9Q2DLMI;XOC9Q2DLMI;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate;DTXSID8034871;CHEBI:81828;HSDB 7498;ET 751;Ethyl [2-chloro-5-(4-chloro-5-difluoromethoxy-1-methylpyrazol-3-yl)-4-fluorophenoxy]acetate;Acetic acid, 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy]-, ethyl ester;ethyl {2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy}acetate;Acetic acid, (2-chloro-5-(4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl)-4-fluorophenoxy)-, ethyl ester;Acetic acid, [2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy]-, ethyl ester;ACETIC ACID, 2-(2-CHLORO-5-(4-CHLORO-5-(DIFLUOROMETHOXY)-1-METHYL-1H-PYRAZOL-3-YL)-4-FLUOROPHENOXY)-, ETHYL ESTER;ECOPART;HRB1;HERB 1;SCHEMBL53390;PYRAFLUFEN ETHYL ESTER;Potassium Tellurate;PYRAFLUFEN-ETHYL [ISO];PYRAFLUFEN-ETHYL [HSDB];CHEMBL1905010;DTXCID6014871;BCP33327;Tox21_300698;MFCD07363861;C15-H13-Cl2-F3-N2-O4;NCGC00164464-01;NCGC00164464-03;NCGC00254606-01;MS-27140;HY-126922;LS-181894;CAS-129630-19-9;CS-0108277;C18554;Pyraflufen-ethyl, PESTANAL(R), analytical standard;Q2119649;ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy]acetate

Chemical Property of Pyraflufen-ethyl

Chemical Property:

• Vapor Pressure: 3.97E-08mmHg at 25°C
• Melting Point: 125～130℃
• Refractive Index: 1.546
• Boiling Point: 445.4 °C at 760 mmHg
• PKA: -2.79±0.10(Predicted)
• Flash Point: 223.2 °C
• PSA: 80.26000
• Density: 1.5 g/cm³
• LogP: -0.85600
• Storage Temp.: 2-8°C
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 412.0204468
• Heavy Atom Count: 26
• Complexity: 480

Purity/Quality:

98%,99%, ^*data from raw suppliers

Pyraflufen-ethyl ^*data from reagent suppliers

Safty Information:

• Pictogram(s): N
• Hazard Codes: N
• Statements: 50/53
• Safety Statements: 60-61

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Pesticides -> Herbicides, Protox-Inhibiting
• Canonical SMILES: CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl

Technology Process of Pyraflufen-ethyl

There total 9 articles about Pyraflufen-ethyl which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 85.5%

ethanol (64-17-5) + 3-{4-chloro-2-fluoro-5-(N-methylcarbamoylmethoxy)phenyl}-5-difluoromethoxy-1-methylpyrazole → 1-methyl-3-[2-fluoro-4-chloro-5-(ethoxycarbonylmethoxy)phenyl]-4-chloro-5-difluoromethoxypyrazole (129630-19-9)

Guidance literature:

3-{4-chloro-2-fluoro-5-(N-methylcarbamoylmethoxy)phenyl}-5-difluoromethoxy-1-methylpyrazole; With sulfuryl dichloride; acetic acid; In chlorobenzene; at 40 ℃; for 1h;

ethanol; With sulfuric acid; In chlorobenzene; at 100 ℃; for 9h;

Reference yield:

ethyl 3-(4-chloro-2-fluoro-5-(N-methylcarbamoylmethoxy)phenyl)acrylate → 1-methyl-3-[2-fluoro-4-chloro-5-(ethoxycarbonylmethoxy)phenyl]-4-chloro-5-difluoromethoxypyrazole (129630-19-9)

Guidance literature:

Multi-step reaction with 5 steps

1.1: bromine / chlorobenzene / 1 h / 50 °C

2.1: chlorobenzene; methanol / 1 h / 40 °C

3.1: hydrogenchloride / ethanol; water / 2 h / 60 °C

3.2: 2 h / 60 - 80 °C

4.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C

5.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C

5.2: 9 h / 100 °C

With hydrogenchloride; sulfuryl dichloride; tetrabutyl-ammonium chloride; bromine; acetic acid; sodium hydroxide; In methanol; ethanol; water; chlorobenzene; acetonitrile;

Reference yield:

ethyl 2,3-dibromo-3-{4-chloro-2-fluoro-5-(N-methylcarbamoylmethoxy)phenyl}propionate → 1-methyl-3-[2-fluoro-4-chloro-5-(ethoxycarbonylmethoxy)phenyl]-4-chloro-5-difluoromethoxypyrazole (129630-19-9)

Guidance literature:

Multi-step reaction with 4 steps

1.1: chlorobenzene; methanol / 1 h / 40 °C

2.1: hydrogenchloride / ethanol; water / 2 h / 60 °C

2.2: 2 h / 60 - 80 °C

3.1: tetrabutyl-ammonium chloride; sodium hydroxide / acetonitrile / 5 h / 20 °C

4.1: acetic acid; sulfuryl dichloride / chlorobenzene / 1 h / 40 °C

4.2: 9 h / 100 °C

With hydrogenchloride; sulfuryl dichloride; tetrabutyl-ammonium chloride; acetic acid; sodium hydroxide; In methanol; ethanol; water; chlorobenzene; acetonitrile;

upstream raw materials:

ethanol

5-bromo-2-chloro-4-fluorophenyl methyl carbonate

Refernces

• 1、 -. "3-(substituted phenyl)pyrazole derivatives, salts thereof, and herbicides therefrom". . . Retrieved 2008/06/13.