Benalaxyl

Base Information

• Chemical Name: Benalaxyl
• CAS No.: 71626-11-4
• Molecular Formula: C20H23NO3
• Molecular Weight: 325.408
• Hs Code.: 29242990
• European Community (EC) Number: 275-728-7
• UNII: 18TH6NY90J
• DSSTox Substance ID: DTXSID3041619
• Wikidata: Q2795787
• Metabolomics Workbench ID: 67763
• ChEMBL ID: CHEMBL2286691
• Mol file: 71626-11-4.mol

Synonyms:benalaxyl;benalaxyl, (D)-isomer;benalaxyl, (L)-isomer;methyl N-phenylacetyl-N-2,6-xylylalaninate

Chemical Property of Benalaxyl

Chemical Property:

• Appearance/Colour: White powder
• Vapor Pressure: 5.8E-09mmHg at 25°C
• Melting Point: 78-80 °C
• Refractive Index: 1.574
• Boiling Point: 468.8 °C at 760 mmHg
• PKA: 1.52±0.50(Predicted)
• Flash Point: 237.3 °C
• PSA: 46.61000
• Density: 1.131 g/cm³
• LogP: 3.44060
• Storage Temp.: 0-6°C
• Water Solubility.: 28.6 mg l-1 (20 °C)
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 325.16779360
• Heavy Atom Count: 24
• Complexity: 421

Purity/Quality:

99% ^*data from raw suppliers

Benalaxyl ^*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

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2
• Uses: An acylamino acid fungicide. Agricultural fungicide. Benalaxyl is used for the control of Oomycetes on a wide range of crops, fruit, flowers, ornamentals and turf.

Technology Process of Benalaxyl

There total 2 articles about Benalaxyl 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:

methyl N-(2,6-dimethylphenyl)alaninate (52888-49-0) + phenylacetyl chloride (103-80-0) → benalaxyl (71626-11-4)

Guidance literature:

With sodium hydrogencarbonate; In N-methyl-acetamide; toluene;

Reference yield:

→ benalaxyl (71626-11-4)

Guidance literature:

entspr. Amin, RCOCl;

Reference yield: 95.0%

benalaxyl (71626-11-4) → C20H15(2)H8NO3

Guidance literature:

With 3-(trifluoromethyl)quinoline; 1,1,1,3',3',3'-hexafluoro-propanol; water-d2; palladium diacetate; 2,4,6-triisopropyl-N-(2-oxo-2-((2,4,6-trifluorophenyl)sulfonamido)ethyl)benzamide; at 120 ℃; for 48h; regioselective reaction; Sealed tube; Schlenk technique;

DOI:10.1021/jacs.1c08233

upstream raw materials:

methyl N-(2,6-dimethylphenyl)alaninate

phenylacetyl chloride

Downstream raw materials:

benalaxyl

Refernces

• 1、 -. "Glyoxyl acid amides, method for producing them and their use for controlling harmful organisms". . . Retrieved 2008/06/13.
• 2、 -. "Triazolopyrimidines". . . Retrieved 2008/06/13.