Triadimenol A

Base Information

• Chemical Name: Triadimenol A
• CAS No.: 70585-35-2
• Molecular Formula: C₁₄H₁₈ClN₃O₂
• Molecular Weight: 295.769
• European Community (EC) Number: 634-741-1
• UNII: PL415E9UMN
• DSSTox Substance ID: DTXSID20904096,DTXSID101044618
• Wikidata: Q27286610
• Mol file: 70585-35-2.mol

Synonyms:triadimenol A

Chemical Property of Triadimenol A

Chemical Property:

• Boiling Point: 465.4±55.0 °C(Predicted)
• PKA: 13.29±0.20(Predicted)
• Flash Point: 100 °C
• PSA: 60.17000
• Density: 1.24±0.1 g/cm3(Predicted)
• LogP: 2.91610
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 295.1087545
• Heavy Atom Count: 20
• Complexity: 303

Purity/Quality:

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

Triadimenol A ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-52/53
• Safety Statements: 61

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O
• Isomeric SMILES: CC(C)(C)[C@H]([C@@H](N1C=NC=N1)OC2=CC=C(C=C2)Cl)O
• Uses: Triadimenol A is a fungicide and is formed through the enantioselective degradation, abiotic racemization, and chiral transformation of triadimefon in soils.

Technology Process of Triadimenol A

There total 5 articles about Triadimenol A 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:

1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one (43121-43-3) → 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol (55219-65-3,70585-35-2,70585-37-4,82200-72-4,89482-17-7,89497-63-2,89497-64-3,89497-65-4,89497-66-5)

Guidance literature:

With sodium tetrahydroborate; In tetrahydrofuran; for 1h; Ambient temperature;

Reference yield:

trans-3-tert-Butyl-2-(1,2,4-triazol-1-yl)-oxirane + sodium 4-chlorophenolate (1193-00-6) → 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol (55219-65-3,70585-35-2,70585-37-4,82200-72-4,89482-17-7,89497-63-2,89497-64-3,89497-65-4,89497-66-5)

Guidance literature:

In methanol; ethyl acetate;

Reference yield:

sulfuric acid (7664-93-9) + aluminum isopropoxide (555-31-7) + 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one (43121-43-3) → 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol (55219-65-3,70585-35-2,70585-37-4,82200-72-4,89482-17-7,89497-63-2,89497-64-3,89497-65-4,89497-66-5)

Guidance literature:

In water; isopropyl alcohol;

upstream raw materials:

1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one

sodium 4-chlorophenolate

sulfuric acid

aluminum isopropoxide

Downstream raw materials:

copper(II) 2,4,5-trichlorophenolate (3,3-dimethyl-1-(1-H-1,2,4-triazolyl-1)-1-(4-chlorophenoxy)butan-2-ol)

copper(II) 2,3,4,5,6-pentachlorophenolate (3,3-dimethyl-1-(1-H-1,2,4-triazolyl-1)-1-(4-chlorophenoxy)butan-2-ol)

1-(4-chlorophenoxy)-3,3-dimethyl-2-[N-(2,3-dihydro-2,2-dimethyl-benzofuran-7-oxy-carbonyl)methylcarbamoyloxy]-1-(1,2,4-triazol-1-yl)butane

Toluene-4-sulfonic acid (S)-1-[(S)-(4-chloro-phenoxy)-[1,2,4]triazol-1-yl-methyl]-2,2-dimethyl-propyl ester

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