Embeconazole

Base Information

Chemical Name:Embeconazole
CAS No.:329744-44-7
Molecular Formula:C27H25 F3 N4 O3 S
Molecular Weight:542.582
Hs Code.:
UNII:02B953TLAI
Nikkaji Number:J1.614.916K
Wikidata:Q27231514
NCI Thesaurus Code:C98011
ChEMBL ID:CHEMBL475786
Mol file:329744-44-7.mol

Synonyms:CS-758;R-120758

Suppliers and Price of Embeconazole

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 4 raw suppliers

Chemical Property of Embeconazole

Chemical Property:

PSA：118.49000
LogP:4.58768
XLogP3:4.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:9
Exact Mass:542.15994633
Heavy Atom Count:38
Complexity:868

Purity/Quality:: 99%, ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SC3COC(OC3)C=CC=CC4=C(C=C(C=C4)C#N)F
Isomeric SMILES:C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SC3COC(OC3)/C=C/C=C/C4=C(C=C(C=C4)C#N)F

Technology Process of Embeconazole

There total 6 articles about Embeconazole 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: 74.0%

: 183800-60-4
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-hydroxy-1-(hydroxymethyl)ethyl]thio]-1-(1H-1,2,4-triazol-1-yl)-2-butanol

: 329744-59-4
3-fluoro-4-[(1E,3E)-5-oxopenta-1,3-dien-1-yl]-benzonitrile

: 329744-44-7
4-[(1E,3E)-4-[trans-5-[[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]thio]-1,3-dioxan-2-yl]-1,3-butadienyl]-3-fluorobenzonitrile

Guidance literature:: With toluene-4-sulfonic acid; In tetrahydrofuran; at 20 ℃; for 0.5h;
DOI:10.1248/cpb.49.1647

Reference yield:

: 105942-09-4
4-(bromomethyl)-3-fluorobenzonitrile

: 329744-44-7
4-[(1E,3E)-4-[trans-5-[[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]thio]-1,3-dioxan-2-yl]-1,3-butadienyl]-3-fluorobenzonitrile

Guidance literature:: Multi-step reaction with 4 steps

1.1: 2 h / 150 °C

2.1: BuLi / tetrahydrofuran; hexane / 0.5 h / -78 °C

2.2: tetrahydrofuran; hexane / 2 h / -78 °C

3.1: aq. 0.1 N HCl / tetrahydrofuran; hexane / 1.5 h / 0 - 20 °C

4.1: 74 percent / p-toluenesulfonic acid monohydrate / tetrahydrofuran / 0.5 h / 20 °C

With hydrogenchloride; n-butyllithium; toluene-4-sulfonic acid; In tetrahydrofuran; hexane;
DOI:10.1248/cpb.49.1647

Reference yield:

: 170572-49-3
2-fluoro-4-cyanotoluene

: 329744-44-7
4-[(1E,3E)-4-[trans-5-[[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]thio]-1,3-dioxan-2-yl]-1,3-butadienyl]-3-fluorobenzonitrile

Guidance literature:: Multi-step reaction with 5 steps

1.1: 63 percent / N-bromosuccinimide; 2,2'-azobis(isobutyronitrile) / 1,2-dichloro-ethane / 0.42 h / Irradiation

2.1: 2 h / 150 °C

3.1: BuLi / tetrahydrofuran; hexane / 0.5 h / -78 °C

3.2: tetrahydrofuran; hexane / 2 h / -78 °C

4.1: aq. 0.1 N HCl / tetrahydrofuran; hexane / 1.5 h / 0 - 20 °C

5.1: 74 percent / p-toluenesulfonic acid monohydrate / tetrahydrofuran / 0.5 h / 20 °C

With hydrogenchloride; N-Bromosuccinimide; n-butyllithium; 2,2'-azobis(isobutyronitrile); toluene-4-sulfonic acid; In tetrahydrofuran; hexane; 1,2-dichloro-ethane;
DOI:10.1248/cpb.49.1647