1-(4-Chlorobutyl)-4-fluorobenzene

Base Information

• Chemical Name: 1-(4-Chlorobutyl)-4-fluorobenzene
• CAS No.: 54540-58-8
• Molecular Formula: C10H12ClF
• Molecular Weight: 186.657
• Hs Code.: 2903999090
• European Community (EC) Number: 259-206-6
• UNII: NV8D383GB8
• DSSTox Substance ID: DTXSID00202966
• Nikkaji Number: J266.908K
• Wikidata: Q83076328
• Mol file: 54540-58-8.mol

Synonyms:1-(4-Chlorobutyl)-4-fluorobenzene;54540-58-8;C10H12ClF;EINECS 259-206-6;NV8D383GB8;Benzene, 1-(4-chlorobutyl)-4-fluoro-;UNII-NV8D383GB8;SCHEMBL6224187;C10-H12-Cl-F;DTXSID00202966;QMDPGDCZIVOKNA-UHFFFAOYSA-N;MFCD11935101;1-(4-chloro-butyl)-4-fluoro-benzene;AKOS013837735;AM83059;DS-18222;CS-0042392;FT-0761041

Chemical Property of 1-(4-Chlorobutyl)-4-fluorobenzene

Chemical Property:

• Vapor Pressure: 0.0291mmHg at 25°C
• Refractive Index: 1.495
• Boiling Point: 253.5 °C at 760 mmHg
• Flash Point: 120.2 °C
• PSA: 0.00000
• Density: 1.092 g/cm³
• LogP: 3.38720
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 186.0611562
• Heavy Atom Count: 12
• Complexity: 108

Purity/Quality:

98.5% ^*data from raw suppliers

1-(4-Chlorobutyl)-4-fluorobenzene 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCCCCl)F

Technology Process of 1-(4-Chlorobutyl)-4-fluorobenzene

There total 4 articles about 1-(4-Chlorobutyl)-4-fluorobenzene 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: 89.0%

4-(4-fluorophenyl)-4-oxo-n-butyl chloride (3874-54-2,41167-07-1) → 1-(4-chlorobutyl)-4-fluorobenzene (54540-58-8)

Guidance literature:

With triethylsilane; trifluoroacetic acid; at 0 ℃; for 2h;

DOI:10.1021/acs.jmedchem.9b00864

Reference yield: 76.0%

4-chlorobutyl bromide (6940-78-9) + 4-flourophenylmagnesium bromide (352-13-6) → 1-(4-chlorobutyl)-4-fluorobenzene (54540-58-8)

Guidance literature:

With N,N,N,N,-tetramethylethylenediamine; [((Me)NN₂)NiCl]; In tetrahydrofuran; at 20 ℃; for 2h; Inert atmosphere;

DOI:10.1021/ja9027378

Reference yield:

C18H16ClFO4 (84648-52-2) → 1-(4-chlorobutyl)-4-fluorobenzene (54540-58-8) + 1-(but-3-en-1-yl)-4-fluorobenzene (2248-13-7) + C16H16ClF (84648-61-3) + 3-Chloro-benzoic acid 4-(4-fluoro-phenyl)-butyl ester (84648-56-6) + 1,3-Dichlorobenzene (541-73-1)

Guidance literature:

In various solvent(s); at 100 ℃; Mechanism; CIDNP, thermolyse;

DOI:10.1021/jo00155a006

upstream raw materials:

4-(4-fluorophenyl)-4-oxo-n-butyl chloride

C₁₃H₁₅FO₄

C₁₈H₁₆ClFO₄

4-chlorobutyl bromide

Downstream raw materials:

3-(4-chlorophenyl)-8-(4-(4-fluorophenyl)butyl)-8-azabicyclo[3.2.1]octan-3-ol hydrochloride

1-(4-(4-fluorophenyl)butyl)-4-(5-methylpyridin-2-yl)piperazine

1'-[4-(4-fluorophenyl)butyl]-7-fluoro-2-methylspiro[2H-1,4-benzodioxepin-3(5H)4'-piperidine]hydrochloride

1'-[4-(4-fluorophenyl)butyl]-7-chloro-2-methylspiro[2H-1,4-benzodioxepin-3(5H)4'-piperidine]hydrochloride

Refernces

• 1、 Peprah, Kwakye,Zhu, Xue Y.,Eyunni, Suresh V.K.,Etukala, Jagan R.,Setola, Vincent,Roth, Bryan L.,Ablordeppey, Seth Y.. "Structure-activity relationship studies of SYA 013, a homopiperazine analog of haloperidol". scheme or table. p. 1671 - 1678. Retrieved 2012/04/10.
• 2、 -. "Indole derivatives as 5-HT1A and/or 5-HT2 ligands". . . Retrieved 2008/06/13.