3-(3-Chlorophenyl)butan-2-one

Base Information

• Chemical Name: 3-(3-Chlorophenyl)butan-2-one
• CAS No.: 21905-97-5
• Molecular Formula: C10H11 Cl O
• Molecular Weight: 182.65
• Hs Code.: 2914700090
• DSSTox Substance ID: DTXSID50698774
• Mol file: 21905-97-5.mol

Synonyms:3-(3-CHLOROPHENYL)BUTAN-2-ONE;21905-97-5;DTXSID50698774;AKOS015781991;FT-0732086

Chemical Property of 3-(3-Chlorophenyl)butan-2-one

Chemical Property:

• PSA: 17.07000
• LogP: 3.03250
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 182.0498427
• Heavy Atom Count: 12
• Complexity: 167

Purity/Quality:

99% ^*data from raw suppliers

3-(3-Chlorophenyl)butan-2-one 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(3-Chlorophenyl)butan-2-one

There total 5 articles about 3-(3-Chlorophenyl)butan-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:

3-chlorophenylacetone (14123-60-5) + methyl iodide (74-88-4) → 3-(3-chlorophenyl)butan-2-one (21905-97-5)

Guidance literature:

Multistep reaction; (i) NaOiPr, iPrOH, (ii) /BRN= 969135/;

Reference yield:

m-Chlorobenzaldehyde (587-04-2) → 3-(3-chlorophenyl)butan-2-one (21905-97-5)

Guidance literature:

Multi-step reaction with 3 steps

1: NH₄OAc / acetic acid / 3 h / Heating

2: Fe, FeCl₃, aq. HCl / 1 h / Heating

3: (i) NaOiPr, iPrOH, (ii) /BRN= 969135/

With hydrogenchloride; ammonium acetate; iron(III) chloride; iron; In acetic acid;

Reference yield:

2,3-epoxybutane (1758-32-3,1758-33-4,3266-23-7,6189-41-9,21490-63-1,63864-69-7,103110-88-9) + 1-bromo-3-chlorobenzene (108-37-2) → 3-(3-chlorophenyl)butan-2-one (21905-97-5)

Guidance literature:

Multistep reaction; (i) Li, (ii) /BRN= 102413/, (iii) aq. Na₂Cr₂O₇, H₂SO₄;

DOI:10.1021/ja00450a033

upstream raw materials:

3-chlorophenylacetone

methyl iodide

2,3-epoxybutane

1-bromo-3-chlorobenzene

Downstream raw materials:

Trifluoro-methanesulfonic acid (Z)-2-(3-chloro-phenyl)-1-methyl-propenyl ester

Trifluoro-methanesulfonic acid (E)-2-(3-chloro-phenyl)-1-methyl-propenyl ester

(R)-3-(3-chlorophenyl)butan-2-one

(S)-1-(3-chlorophenyl)ethanol acetate

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