(1R,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

Base Information

• Chemical Name: (1R,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
• CAS No.: 89497-64-3
• Molecular Formula: C₁₄H₁₈ClN₃O₂
• Molecular Weight: 295.769
• DSSTox Substance ID: DTXSID701044616
• Mol file: 89497-64-3.mol

Synonyms:70585-37-4;TRIADIMENOL ISOMER B;Triadimenol isomer B 100 microg/mL in Acetonitrile;BIDD:ER0531;DTXSID701044616;(1R,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;A830535;(1R,2R)-1-(4-chloranylphenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(1R,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-2-butanol;(?R,?R)-rel-?-(4-Chlorophenoxy)-?-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol;(R*,R*)-?-(4-Chlorophenoxy)-?-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol;(1RR,2SS)-Triadimenol;Triadimenol B;Triadimenol II;threo-Triadimenol;(alphaR,betaR)-beta-(4-Chlorophenoxy)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol;89497-64-3

Chemical Property of (1R,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

Chemical Property:

• 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:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

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

Technology Process of (1R,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

There total 6 articles about (1R,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol 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) 2,3,4,5,6-pentachlorophenolate (3,3-dimethyl-1-(1-H-1,2,4-triazolyl-1)-1-(4-chlorophenoxy)butan-2-ol)

copper(II) 2,4,5-trichlorophenolate (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