Benzene, 1-chloro-4-(3,3-difluoro-1-propynyl)-

Base Information

• Chemical Name: Benzene, 1-chloro-4-(3,3-difluoro-1-propynyl)-
• CAS No.: 573979-98-3
• Molecular Formula: C9H5ClF2
• Molecular Weight: 186.589
• DSSTox Substance ID: DTXSID50470017
• Nikkaji Number: J1.747.433B
• Wikidata: Q82297975
• Mol file: 573979-98-3.mol

Synonyms:Benzene, 1-chloro-4-(3,3-difluoro-1-propynyl)-;573979-98-3;DTXSID50470017;PBTXWPSXOAWJPO-UHFFFAOYSA-N

Chemical Property of Benzene, 1-chloro-4-(3,3-difluoro-1-propynyl)-

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 186.0047842
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#CC(F)F)Cl

Technology Process of Benzene, 1-chloro-4-(3,3-difluoro-1-propynyl)-

There total 1 articles about Benzene, 1-chloro-4-(3,3-difluoro-1-propynyl)- 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: 70.0%

1-Chloro-4-iodobenzene (637-87-6) + (Z)-2,3,3-trifluoro-1-iodoprop-1-ene (110680-47-2) → 1-(3,3-difluoroprop-1-ynyl)-4-chlorobenzene (573979-98-3)

Guidance literature:

(Z)-2,3,3-trifluoro-1-iodoprop-1-ene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 0.5h;

With dichloro(N,N,N’,N‘-tetramethylethylenediamine)zinc; In tetrahydrofuran; hexane; at -78 - 20 ℃; for 0.75h;

1-Chloro-4-iodobenzene; With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In tetrahydrofuran; hexane; at 60 ℃; for 4h;

DOI:10.1016/S0040-4020(03)01199-2

Reference yield: 83.0%

(E)-N-(2-iodobenzylidene)-2-methylpropan-2-amine + 1-(3,3-difluoroprop-1-ynyl)-4-chlorobenzene (573979-98-3) → 3-(4-chlorophenyl)-4-difluoromethylisoquinoline

Guidance literature:

With sodium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In N,N-dimethyl-formamide; at 100 ℃; for 8h;

DOI:10.1021/jo051700v

Reference yield: 80.0%

iodobenzene (591-50-4) + 1-(3,3-difluoroprop-1-ynyl)-4-chlorobenzene (573979-98-3) + phenylboronic acid (98-80-6) → (Z)-1-(4-chlorophenyl)-1,2-diphenyl-3,3-difluoropropene

Guidance literature:

With potassium carbonate; bis(benzonitrile)palladium(II) dichloride; In water; N,N-dimethyl-formamide; at 100 ℃; for 2h;

DOI:10.1016/j.jfluchem.2006.04.012

upstream raw materials:

1-Chloro-4-iodobenzene

(Z)-2,3,3-trifluoro-1-iodoprop-1-ene

Downstream raw materials:

(E)-3-(4-chlorophenyl)-1,1-difluoro-2-triethylsilylpropene