3-Chloro-4,4-dimethoxycyclohexa-2,5-dien-1-one

Base Information

• Chemical Name: 3-Chloro-4,4-dimethoxycyclohexa-2,5-dien-1-one
• CAS No.: 119927-90-1
• Molecular Formula: C8H9ClO3
• Molecular Weight: 188.611
• DSSTox Substance ID: DTXSID10556644
• Wikidata: Q82438274
• Mol file: 119927-90-1.mol

Synonyms:119927-90-1;3-Chloro-4,4-dimethoxycyclohexa-2,5-dien-1-one;SCHEMBL17441796;DTXSID10556644

Chemical Property of 3-Chloro-4,4-dimethoxycyclohexa-2,5-dien-1-one

Chemical Property:

• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 188.0240218
• Heavy Atom Count: 12
• Complexity: 251

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1(C=CC(=O)C=C1Cl)OC

Technology Process of 3-Chloro-4,4-dimethoxycyclohexa-2,5-dien-1-one

There total 5 articles about 3-Chloro-4,4-dimethoxycyclohexa-2,5-dien-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: 80.0%

methanol (67-56-1) + 3-monochlorophenol (108-43-0) → 3-chloro-4,4-dimethoxycyclohexa-2,5-dien-1-one (119927-90-1)

Guidance literature:

With potassium carbonate; bis-[(trifluoroacetoxy)iodo]benzene; In acetonitrile; at 0 - 25 ℃; for 0.166667h;

DOI:10.1002/ejoc.201600542

Reference yield: 71.0%

methanol (67-56-1) + N-(3-chloro-4-methoxyphenyl)acetamide (7073-42-9) → 3-chloro-4,4-dimethoxycyclohexa-2,5-dien-1-one (119927-90-1)

Guidance literature:

With [bis(acetoxy)iodo]benzene; silica gel; triethylamine; at 20 ℃; for 5h;

DOI:10.1039/c2ob25089f

Reference yield: 60.0%

methanol (67-56-1) + N-(tert-butoxycarbonyl)-3-chloro-4-methoxyaniline → 3-chloro-4,4-dimethoxycyclohexa-2,5-dien-1-one (119927-90-1)

Guidance literature:

With [bis(acetoxy)iodo]benzene; silica gel; triethylamine; at 20 ℃; for 6h;

DOI:10.1039/c2ob25089f

upstream raw materials:

methanol

3-monochlorophenol

N-(3-chloro-4-methoxyphenyl)acetamide

3-chloro-4-methoxyphenol

Downstream raw materials:

3-chloro-4,4-dimethoxy-5-phenyl-2-cyclohexenone

2-allyl-5-chloro-4-methoxyphenol

(+/-)-trans-2-(3,4-dimethoxyphenyl)-2,3-dihydro-7-allyl-4-chloro-5-methoxy-3-methylbenzofuran

C₁₆H₁₇ClO₅

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