1-(4-Chlorophenyl)-3-methylbutan-2-one

Base Information

• Chemical Name: 1-(4-Chlorophenyl)-3-methylbutan-2-one
• CAS No.: 65248-53-5
• Molecular Formula: C₁₁H₁₃ClO
• Molecular Weight: 196.677
• European Community (EC) Number: 857-646-9
• Nikkaji Number: J2.589.609B
• Mol file: 65248-53-5.mol

Synonyms:1-(4-chlorophenyl)-3-methylbutan-2-one;65248-53-5;SCHEMBL7823277;AKOS010014464;CS-0257797;EN300-67794;N12699;Z513734254

Chemical Property of 1-(4-Chlorophenyl)-3-methylbutan-2-one

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 196.0654927
• Heavy Atom Count: 13
• Complexity: 169

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 1-(4-Chlorophenyl)-3-methylbutan-2-one

There total 4 articles about 1-(4-Chlorophenyl)-3-methylbutan-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: 70.0%

Isobutyronitrile (78-82-0) + 1-Chloro-4-(chloromethyl)benzene (104-83-6) → (4-chlorobenzyl) isopropyl ketone (65248-53-5)

Guidance literature:

1-Chloro-4-(chloromethyl)benzene; With magnesium; In diethyl ether; at 22 ℃; for 2h; Inert atmosphere;

Isobutyronitrile; In diethyl ether; at 35 ℃; for 15h; Inert atmosphere;

With hydrogenchloride; water; In diethyl ether; Inert atmosphere;

DOI:10.1021/jacs.5b04518

Reference yield:

2-Benzoylamino-2-(4-chloro-benzyl)-3-methyl-butyric acid (66633-11-2) → (4-chlorobenzyl) isopropyl ketone (65248-53-5)

Guidance literature:

With lead(IV) acetate; In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide;

Reference yield:

4-(4-chloro-benzyl)-4-isopropyl-2-phenyl-4H-oxazol-5-one (66633-08-7) → (4-chlorobenzyl) isopropyl ketone (65248-53-5)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NaOH / diethyl ether

2: Pb(OAc)4 / tetrahydrofuran; hexamethylphosphoric acid triamide

With lead(IV) acetate; sodium hydroxide; In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide; diethyl ether;

upstream raw materials:

2-Benzoylamino-2-(4-chloro-benzyl)-3-methyl-butyric acid

1-Chloro-4-(chloromethyl)benzene

isobutyryl chloride

4-(4-chloro-benzyl)-4-isopropyl-2-phenyl-4H-oxazol-5-one

Downstream raw materials:

(3-methylbutyl)-4-chlorobenzene

2-(4-Chloro-phenyl)-2-hydroxy-1-imidazol-1-yl-4-methyl-pentan-3-one

(2S,3R)-2-(4-Chloro-phenyl)-4-methyl-1-[1,2,4]triazol-1-yl-pentane-2,3-diol

(2S,3S)-2-(4-Chloro-phenyl)-4-methyl-1-[1,2,4]triazol-1-yl-pentane-2,3-diol