Croconazole

Base Information

• Chemical Name: Croconazole
• CAS No.: 77175-51-0
• Molecular Formula: C18H15 Cl N2 O
• Molecular Weight: 310.783
• Hs Code.: 2933290090
• UNII: 446254H55G
• DSSTox Substance ID: DTXSID6058475
• Nikkaji Number: J22.793E
• Wikipedia: Croconazole
• Wikidata: Q5187423
• NCI Thesaurus Code: C78037
• Metabolomics Workbench ID: 67441
• ChEMBL ID: CHEMBL27289
• Mol file: 77175-51-0.mol

Synonyms:1-(1-(2-((3-chlorobenzyl)oxy)phenyl)vinyl)-1H-imidazole;cloconazole;croconazole;croconazole hydrochloride

Chemical Property of Croconazole

Chemical Property:

• Vapor Pressure: 3.45E-10mmHg at 25°C
• Melting Point: 72-73℃
• Boiling Point: 501.5°C at 760 mmHg
• PKA: 6.29±0.10(Predicted)
• Flash Point: 257.1°C
• PSA: 27.05000
• Density: 1.16
• LogP: 4.63450
• Storage Temp.: 2-8°C
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 310.0872908
• Heavy Atom Count: 22
• Complexity: 376

Purity/Quality:

98%Min ^*data from raw suppliers

Croconazole 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=C(C1=CC=CC=C1OCC2=CC(=CC=C2)Cl)N3C=CN=C3

Technology Process of Croconazole

There total 2 articles about Croconazole 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-[1-(2-hydroxyphenyl)-vinyl]-imidazole (74204-47-0) + 1-Chloro-3-chloromethyl-benzene (620-20-2,130468-19-8) → croconazole (77175-51-0)

Guidance literature:

With potassium hydroxide; Multistep reaction; 1.) DMF, RT, 1 h, 2.) DMF, 50 to 55 deg C, 15 min;

DOI:10.1021/jm00359a026

Reference yield:

1-[1-(2-hydroxyphenyl)-vinyl]-imidazole (74204-47-0) → croconazole (77175-51-0)

Guidance literature:

With sodium hydride; Multistep reaction; 1.) DMF, RT, 5 min, 2.) DMF, RT, 10 min;

DOI:10.1021/jm00391a014

upstream raw materials:

1-[1-(2-hydroxyphenyl)-vinyl]-imidazole

1-Chloro-3-chloromethyl-benzene

Refernces

• 1、 Ogata,Matsumoto,Hamada,Takehara,Tawara. "1-[1-[2-[(3-Chlorobenzyl)oxy]phenyl]vinyl]-1H-imidazole hydrochloride, a new potent antifungal agent". . p. 768 - 770. Retrieved 2007/10/02.