2-(2,6-Dichlorophenyl)-2-(6-((2,4-difluorophenyl)thio)pyridazin-3-yl)acetonitrile

Base Information

• Chemical Name: 2-(2,6-Dichlorophenyl)-2-(6-((2,4-difluorophenyl)thio)pyridazin-3-yl)acetonitrile
• CAS No.: 209412-22-6
• Molecular Formula: C18H9Cl2F2N3S
• Molecular Weight: 408.258
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70423525
• Nikkaji Number: J2.782.481A
• Mol file: 209412-22-6.mol

Synonyms:209412-22-6;2-(2,6-Dichlorophenyl)-2-(6-((2,4-difluorophenyl)thio)pyridazin-3-yl)acetonitrile;2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile;3T-0345;2-(2,6-dichlorophenyl)-2-{6-[(2,4-difluorophenyl)sulfanyl]pyridazin-3-yl}acetonitrile;SCHEMBL12141046;DTXSID70423525;2-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)thio]-3-Pyridazineacetonitrile;AKOS005089569;FT-0724037;A912080;2-(6-(2,4-difluorophenylthio)pyridazin-3-yl)-2-(2,6-dichlorophenyl)acetonitrile;2-[6-(2,4-Difluorophenylthio)pyridazine-3-yl]-2-(2,6-dichlorophenyl)acetonitrile

Chemical Property of 2-(2,6-Dichlorophenyl)-2-(6-((2,4-difluorophenyl)thio)pyridazin-3-yl)acetonitrile

Chemical Property:

• PSA: 74.87000
• LogP: 5.86828
• Storage Temp.: 2-8°C
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 406.9862302
• Heavy Atom Count: 26
• Complexity: 510

Purity/Quality:

97% ^*data from raw suppliers

2-(2,6-Dichlorophenyl)-2-(6-((2,4-difluorophenyl)thio)pyridazin-3-yl)acetonitrile 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)Cl)C(C#N)C2=NN=C(C=C2)SC3=C(C=C(C=C3)F)F)Cl

Technology Process of 2-(2,6-Dichlorophenyl)-2-(6-((2,4-difluorophenyl)thio)pyridazin-3-yl)acetonitrile

There total 2 articles about 2-(2,6-Dichlorophenyl)-2-(6-((2,4-difluorophenyl)thio)pyridazin-3-yl)acetonitrile 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: 92.0%

2,4-difluorothiophenol (1996-44-7) + 6-chloro-α-(2,6-dichlorophenyl)pyridazine-3-acetonitrile (209412-06-6) → α-(2,6-dichlorophenyl)-α-[6-(2,4-difluorophenylthio)-3-pyridazinyl]acetonitrile (209412-22-6)

Guidance literature:

With trans-1,2-cyclohexandiol; potassium carbonate; In isopropyl alcohol; at 120 ℃; for 3h; Microwave irradiation;

DOI:10.1021/jo9017155

Reference yield:

2,6-dichlorophenylacetonitrile (3215-64-3) → α-(2,6-dichlorophenyl)-α-[6-(2,4-difluorophenylthio)-3-pyridazinyl]acetonitrile (209412-22-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 62 percent / potassium tert-butoxide / toluene / 1.5 h / 120 °C / microvawe irradiation

2: 75 percent / NaOtBu / PEPPSI^TM-IPr / toluene / 1 h / 150 °C / microvawe irradiation

With potassium tert-butylate; sodium t-butanolate; PEPPSI^TM-IPr; In toluene;

DOI:10.1016/j.bmcl.2007.07.016

Reference yield: 68.0%

α-(2,6-dichlorophenyl)-α-[6-(2,4-difluorophenylthio)-3-pyridazinyl]acetonitrile (209412-22-6) → C18H11N3SF2OCl2 (209412-23-7)

Guidance literature:

With sulfuric acid; at 100 ℃; for 0.5h; microvawe irradiation;

DOI:10.1016/j.bmcl.2007.07.016

upstream raw materials:

2,4-difluorothiophenol

6-chloro-α-(2,6-dichlorophenyl)pyridazine-3-acetonitrile

2,6-dichlorophenylacetonitrile

Downstream raw materials:

C₁₈H₁₁N₃SF₂OCl₂