2-Chloro-1-(4-fluorophenyl)butane-1,3-dione

Base Information

• Chemical Name: 2-Chloro-1-(4-fluorophenyl)butane-1,3-dione
• CAS No.: 87992-01-6
• Molecular Formula: C10H8ClFO2
• Molecular Weight: 214.624
• DSSTox Substance ID: DTXSID60524777
• Mol file: 87992-01-6.mol

Synonyms:87992-01-6;2-Chloro-1-(4-fluorophenyl)-1,3-butanedione;2-Chloro-1-(4-fluorophenyl)butane-1,3-dione;DTXSID60524777

Chemical Property of 2-Chloro-1-(4-fluorophenyl)butane-1,3-dione

Chemical Property:

• Boiling Point: 297.1±25.0 °C(Predicted)
• PKA: 5.69±0.27(Predicted)
• PSA: 34.14000
• Density: 1.284±0.06 g/cm3(Predicted)
• LogP: 2.20480
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 214.0196853
• Heavy Atom Count: 14
• Complexity: 234

Purity/Quality:

99%+ ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C(C(=O)C1=CC=C(C=C1)F)Cl

Technology Process of 2-Chloro-1-(4-fluorophenyl)butane-1,3-dione

There total 2 articles about 2-Chloro-1-(4-fluorophenyl)butane-1,3-dione 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: 66.0%

4-(4-fluorophenyl)-4-hydroxy-3-buten-2-one → 2-chloro-1-(4-fluorophenyl)butane-1,3-dione (87992-01-6)

Guidance literature:

With N-chloro-succinimide; In tetrachloromethane; for 4h; Heating;

DOI:10.1016/j.tet.2007.10.027

Reference yield:

1-ethynyl-4-fluorobenzene (766-98-3) + acetic acid (64-19-7,77671-22-8) → 1-(chloroethynyl)-4-fluorobenzene (1737-34-4) + 2,2-dichloro-1-(4-fluorophenyl)-ethan-1-one (5157-58-4) + 1-(4-fluorophenyl)ethanone (403-42-9) + 2-Chloro-4'-fluoroacetophenone (456-04-2) + 1-((Z)-1,2-Dichloro-vinyl)-4-fluoro-benzene + 2-chloro-1-(4-fluorophenyl)butane-1,3-dione (87992-01-6)

Guidance literature:

With perchloric acid; at 40 ℃; Rate constant; Product distribution; Mechanism;

Reference yield: 80.0%

chloro-trimethyl-silane (75-77-4) + 2-chloro-1-(4-fluorophenyl)butane-1,3-dione (87992-01-6) → 3-chloro-4-(4-fluorophenyl)-4-[(trimethylsilyl)oxy]-3-buten-2-one

Guidance literature:

With triethylamine; In benzene; at 20 ℃; for 72h;

DOI:10.1016/j.tet.2007.10.027

upstream raw materials:

1-ethynyl-4-fluorobenzene

acetic acid

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