3-Chloro-4-phenylbutan-2-one

Base Information

• Chemical Name: 3-Chloro-4-phenylbutan-2-one
• CAS No.: 20849-77-8
• Molecular Formula: C10H11ClO
• Molecular Weight: 182.65
• DSSTox Substance ID: DTXSID90495648
• Nikkaji Number: J3.318.132I
• Mol file: 20849-77-8.mol

Synonyms:3-chloro-4-phenylbutan-2-one;3-chloro-4-phenyl-2-butanone;20849-77-8;SCHEMBL9616868;DTXSID90495648

Chemical Property of 3-Chloro-4-phenylbutan-2-one

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 182.0498427
• Heavy Atom Count: 12
• Complexity: 150

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C(CC1=CC=CC=C1)Cl

Technology Process of 3-Chloro-4-phenylbutan-2-one

There total 20 articles about 3-Chloro-4-phenylbutan-2-one 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: 91.0%

ethyl (E)-1-phenylbut-1-en-3-ol (36004-04-3) → 3-chloro-4-phenylbutan-2-one (20849-77-8)

Guidance literature:

With N-chloro-succinimide; [{Cp*IrCl₂}]₂; In tetrahydrofuran; water; at 20 ℃; for 15h;

DOI:10.1002/anie.201301013

Reference yield: 39.0%

4-Phenyl-2-butanone (2550-26-7) → 3-chloro-4-phenylbutan-2-one (20849-77-8) + 1-chloro-4-phenylbutan-2-one (20845-80-1)

Guidance literature:

With [bis(acetoxy)iodo]benzene; iron(III) chloride hexahydrate; In acetic acid; at 20 ℃; for 20h; Inert atmosphere;

DOI:10.1002/adsc.201700833

Reference yield: 29.0%

4-Phenyl-2-butanone (2550-26-7) → 3-chloro-4-phenylbutan-2-one (20849-77-8)

Guidance literature:

With chloro-trimethyl-silane; tetrabutylammomium bromide; dimethyl sulfoxide; In acetonitrile; for 3h;

upstream raw materials:

4-Phenyl-2-butanone

ethyl 2-benzyl-2-chloro-3-oxobutanoate

(1-Benzyl-1-chloro-2-oxo-propyl)-triphenyl-phosphonium; chloride

1-phenyl-2-butene

Downstream raw materials:

3-phenoxy-4-phenyl-butan-2-one

(E)-benzalacetone

3-Chlor-2-methyl-4-phenyl-butanol-⁽²⁾

4-Phenyl-3-acetylmercapto-2-butanon