Ethanone, 2,2-dichloro-1-(2-hydroxy-4-methylphenyl)-(9CI)

Base Information

• Chemical Name: Ethanone, 2,2-dichloro-1-(2-hydroxy-4-methylphenyl)-(9CI)
• CAS No.: 116046-02-7
• Molecular Formula: C9H8 Cl2 O2
• Molecular Weight: 219.06462
• DSSTox Substance ID: DTXSID00552670
• Wikidata: Q82433032
• Mol file: 116046-02-7.mol

Synonyms:116046-02-7;ETHANONE, 2,2-DICHLORO-1-(2-HYDROXY-4-METHYLPHENYL)- (9CI);2,2-dichloro-1-(2-hydroxy-4-methylphenyl)ethanone;DTXSID00552670;2,2-Dichloro-1-(2-hydroxy-4-methylphenyl)ethan-1-one;Ethanone, 2,2-dichloro-1-(2-hydroxy-4-methylphenyl)-(9CI)

Chemical Property of Ethanone, 2,2-dichloro-1-(2-hydroxy-4-methylphenyl)-(9CI)

Chemical Property:

• Boiling Point: 309.9±37.0 °C(Predicted)
• PKA: 7.26±0.35(Predicted)
• PSA: 37.30000
• Density: 1.379±0.06 g/cm3(Predicted)
• LogP: 2.68700
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 217.9901349
• Heavy Atom Count: 13
• Complexity: 194

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethanone, 2,2-dichloro-1-(2-hydroxy-4-methylphenyl)-(9CI)

There total 2 articles about Ethanone, 2,2-dichloro-1-(2-hydroxy-4-methylphenyl)-(9CI) 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: 30.0%

dichloroacethyl chloride (79-36-7) + 1-methoxy-3-methyl-benzene (100-84-5) → 2-hydroxy-4-methyl-ω,ω-dichloroacetophenone (116046-02-7)

Guidance literature:

aluminium trichloride; 1.) 80 deg C, 2 h; 2.) 25 deg C, 24 h;

DOI:10.1016/S0040-4020(01)90320-5

Reference yield:

germacrone (6902-91-6) + lead(IV) tetraacetate (546-67-8) → 2-hydroxy-4-methyl-ω,ω-dichloroacetophenone (116046-02-7) + Acetic acid (1R,8aR)-7-isopropylidene-1,4-dimethyl-6-oxo-1,2,3,5,6,7,8,8a-octahydro-azulen-1-yl ester (115842-58-5) + Acetic acid (3aR,4R)-7-isopropylidene-1,4-dimethyl-6-oxo-2,3,3a,4,5,6,7,8-octahydro-azulen-4-yl ester (115842-51-8) + Acetic acid (1S,3aS,4S,8aS)-1-acetoxy-7-isopropylidene-1,4-dimethyl-6-oxo-decahydro-azulen-4-yl ester (98644-26-9,115936-78-2)

Guidance literature:

In acetic acid; for 2h; Further byproducts given; Ambient temperature;

DOI:10.1016/S0040-4020(01)90318-7

upstream raw materials:

germacrone

lead(IV) tetraacetate

dichloroacethyl chloride

1-methoxy-3-methyl-benzene

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