1-(3,4-Dichlorophenyl)pentan-1-one

Base Information

• Chemical Name: 1-(3,4-Dichlorophenyl)pentan-1-one
• CAS No.: 68120-72-9
• Molecular Formula: C11H12Cl2O
• Molecular Weight: 231.122
• Hs Code.: 2914700090
• European Community (EC) Number: 689-842-3
• DSSTox Substance ID: DTXSID20378859
• Wikidata: Q82168443
• Mol file: 68120-72-9.mol

Synonyms:1-(3,4-dichlorophenyl)pentan-1-one;68120-72-9;1-(3,4-DICHLORO-PHENYL)-PENTAN-1-ONE;3',4'-Dichlorovalerophenone;1-Pentanone, 1-(3,4-dichlorophenyl)-;C11H12Cl2O;SCHEMBL634330;DTXSID20378859;DAQIQOIKLVJWKH-UHFFFAOYSA-N;MFCD08445511;AKOS009158483;PS-7708;SB38304;CS-0152396;N12403;A867124

Chemical Property of 1-(3,4-Dichlorophenyl)pentan-1-one

Chemical Property:

• Boiling Point: 330.7±27.0 °C(Predicted)
• PSA: 17.07000
• Density: 1.188±0.06 g/cm3(Predicted)
• LogP: 4.36630
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 230.0265204
• Heavy Atom Count: 14
• Complexity: 194

Purity/Quality:

97% ^*data from raw suppliers

3'',4''-Dichlorovalerophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

Useful:

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

Technology Process of 1-(3,4-Dichlorophenyl)pentan-1-one

There total 7 articles about 1-(3,4-Dichlorophenyl)pentan-1-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: 95.0%

3,4-dichloro-benzonitrile (6574-99-8) → 1-(3,4-dichloro-phenyl)-pentan-1-one (68120-72-9)

Guidance literature:

In toluene; at -25 ℃; for 2h;

Reference yield: 80.0%

3-chloro-benzonitrile (766-84-7) + butyl magnesium bromide (693-04-9) → 1-(3,4-dichloro-phenyl)-pentan-1-one (68120-72-9)

Guidance literature:

3-chloro-benzonitrile; butyl magnesium bromide; In tetrahydrofuran; at 0 - 20 ℃; for 144h; Inert atmosphere;

With hydrogenchloride; In tetrahydrofuran; water; at 0 ℃;

Reference yield: 80.0%

3,4-dichloro-benzonitrile (6574-99-8) + butyl magnesium bromide (693-04-9) → 1-(3,4-dichloro-phenyl)-pentan-1-one (68120-72-9)

Guidance literature:

3,4-dichloro-benzonitrile; butyl magnesium bromide; In tetrahydrofuran; at 0 - 20 ℃; Inert atmosphere;

With hydrogenchloride; water; In tetrahydrofuran; at 0 - 20 ℃;

DOI:10.1021/jm901189z

upstream raw materials:

n-valeryl chloride

3,4-dichlophenylboronic acid

3,4-dichloro-benzonitrile

butyl magnesium bromide

Downstream raw materials:

2-bromo-1-(3,4-dichlorophenyl)pentan-1-one

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