Benzene, [[(2,5-dimethoxyphenyl)thio]methyl]pentafluoro-

Base Information

• Chemical Name: Benzene, [[(2,5-dimethoxyphenyl)thio]methyl]pentafluoro-
• CAS No.: 648956-87-0
• Molecular Formula: C15H11F5O2S
• Molecular Weight: 350.309
• DSSTox Substance ID: DTXSID80476805
• Wikidata: Q82308654
• Mol file: 648956-87-0.mol

Synonyms:Benzene, [[(2,5-dimethoxyphenyl)thio]methyl]pentafluoro-;648956-87-0;DTXSID80476805

Chemical Property of Benzene, [[(2,5-dimethoxyphenyl)thio]methyl]pentafluoro-

Chemical Property:

• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 350.03999157
• Heavy Atom Count: 23
• Complexity: 362

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=C(C=C1)OC)SCC2=C(C(=C(C(=C2F)F)F)F)F

Technology Process of Benzene, [[(2,5-dimethoxyphenyl)thio]methyl]pentafluoro-

There total 1 articles about Benzene, [[(2,5-dimethoxyphenyl)thio]methyl]pentafluoro- 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: 95.0%

2,5-dimethoxythiophenol (1483-27-8) + (bromomethyl)pentafluorobenzene (1765-40-8) → 1,4-Dimethoxy-2-[(2,3,4,5,6-pentafluorobenzyl)thio]benzol (648956-87-0)

Guidance literature:

With potassium hydroxide; In methanol; for 1h; Heating;

DOI:10.1002/hlca.200390210

Reference yield: 45.0%

N-methyl-N-phenylformamide (93-61-8) + 1,4-Dimethoxy-2-[(2,3,4,5,6-pentafluorobenzyl)thio]benzol (648956-87-0) → 2,5-Dimethoxy-4-[(2,3,4,5,6-pentafluorobenzyl)thio]benzaldehyd (648957-11-3)

Guidance literature:

N-methyl-N-phenylformamide; 1,4-Dimethoxy-2-[(2,3,4,5,6-pentafluorobenzyl)thio]benzol; With trichlorophosphate; at 15 - 60 ℃;

With water; for 0.5h;

DOI:10.1002/hlca.200390210

Reference yield:

1,4-Dimethoxy-2-[(2,3,4,5,6-pentafluorobenzyl)thio]benzol (648956-87-0) → 2,5-Dimethoxy-4-[(2,3,4,5,6-pentafluorobenzyl)thio]benzolethanamin Hydrochlorid

Guidance literature:

Multi-step reaction with 3 steps

1.1: POCl₃ / 15 - 60 °C

1.2: 45 percent / H₂O / 0.5 h

2.1: 81 percent / BuNH₂; AcOH / 0.58 h / Heating

3.1: LiAlH₄; H₂SO₄ / tetrahydrofuran; H₂O / cooling

3.2: 33 percent / HCl / propan-2-ol; H₂O

With lithium aluminium tetrahydride; sulfuric acid; acetic acid; N-butylamine; trichlorophosphate; In tetrahydrofuran; water; 1.1: Vilsmeier-formylation;

DOI:10.1002/hlca.200390210

upstream raw materials:

2,5-dimethoxythiophenol

(bromomethyl)pentafluorobenzene

Downstream raw materials:

2,5-Dimethoxy-4-[(2,3,4,5,6-pentafluorobenzyl)thio]benzaldehyd