1-(3,4-Dimethoxyphenyl)-4-oxocyclohexanecarbonitrile

Base Information

• Chemical Name: 1-(3,4-Dimethoxyphenyl)-4-oxocyclohexanecarbonitrile
• CAS No.: 51533-65-4
• Molecular Formula: C15H17NO3
• Molecular Weight: 259.305
• DSSTox Substance ID: DTXSID00353720
• Nikkaji Number: J2.089.978F
• Wikidata: Q82131460
• Mol file: 51533-65-4.mol

Synonyms:1-(3,4-dimethoxyphenyl)-4-oxocyclohexanecarbonitrile;51533-65-4;1-(3,4-dimethoxyphenyl)-4-oxocyclohexane-1-carbonitrile;4-cyano-4-(3,4-dimethoxyphenyl)cyclohexanone;Oprea1_491919;Oprea1_769816;SCHEMBL7381516;Cyclohexanecarbonitrile, 1-(3,4-dimethoxyphenyl)-4-oxo-;DTXSID00353720;DGEFSVRXOCLHAY-UHFFFAOYSA-N;STL059155;AKOS000545148;4-(3,4-Dimethoxyphenyl)-4-cyanocyclohexanone;AG-690/09301016;SR-01000480357;SR-01000480357-1

Chemical Property of 1-(3,4-Dimethoxyphenyl)-4-oxocyclohexanecarbonitrile

Chemical Property:

• Melting Point: 114-116 °C
• Boiling Point: 439.0±45.0 °C(Predicted)
• PSA: 59.32000
• Density: 1.16±0.1 g/cm3(Predicted)
• LogP: 2.60828
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 259.12084340
• Heavy Atom Count: 19
• Complexity: 374

Purity/Quality:

99% ^*data from raw suppliers

1-(3,4-DIMETHOXY-PHENYL)-4-OXO-CYCLOHEXANECARBONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C2(CCC(=O)CC2)C#N)OC

Technology Process of 1-(3,4-Dimethoxyphenyl)-4-oxocyclohexanecarbonitrile

There total 9 articles about 1-(3,4-Dimethoxyphenyl)-4-oxocyclohexanecarbonitrile 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: 87.0%

5-cyano-5-(3,4-dimethoxy-phenyl)-2-hydroxy-cyclohex-1-enecarboxylic acid methyl ester (735269-96-2) → 4-(3,4-dimethoxyphenyl)-4-cyanocyclohexanone (51533-65-4)

Guidance literature:

With water; sodium chloride; In dimethyl sulfoxide; at 140 ℃; for 6h;

DOI:10.1016/j.tetlet.2004.05.021

Reference yield: 67.0%

methyl 5-cyano-5-(4-chlorophenyl)-2-oxocyclohexanecarboxylate (56326-94-4) → 4-(3,4-dimethoxyphenyl)-4-cyanocyclohexanone (51533-65-4)

Guidance literature:

With sulfuric acid; acetic acid; In hexane; methyl 5-cyano-5-(3,4-dimethoxyphenyl)-2-oxocyclohexanecarboxylate; ethyl acetate;

Reference yield: 66.0%

methyl 5-cyano-5-(3,4-dimethoxyphenyl)-2-oxocyclohexanecarboxylate (133648-53-0) → 4-(3,4-dimethoxyphenyl)-4-cyanocyclohexanone (51533-65-4)

Guidance literature:

With sulfuric acid; acetic acid; for 5h; Heating;

DOI:10.1021/jm00111a043

upstream raw materials:

dimethyl 4-cyano-4-(3,4-dimethoxyphenyl)heptanedioate

methyl 5-cyano-5-(3,4-dimethoxyphenyl)-2-oxocyclohexanecarboxylate

methyl 5-cyano-5-(3,4-dimethoxyphenyl)-2-oxocyclohexanecarboxylate

5-cyano-5-(3,4-dimethoxy-phenyl)-2-hydroxy-cyclohex-1-enecarboxylic acid methyl ester

Downstream raw materials:

8-(3,4-dimethoxy-phenyl)-1,4-dioxa-spiro[4.5]decane-8-carbonitrile

1-(3,4-dimethoxyphenyl)-c-4-hydroxy-r-1-cyclohexanecarbonitrile

1-(3,4-dimethoxyphenyl)-t-4-hydroxy-r-1-cyclohexanecarbonitrile

1-(3,4-dimethoxyphenyl)-4-imino>cyclohexanecarbonitrile