3,5-Dimethoxy-4-methylbenzonitrile

Base Information

• Chemical Name: 3,5-Dimethoxy-4-methylbenzonitrile
• CAS No.: 78025-94-2
• Molecular Formula: C₁₀H₁₁NO₂
• Molecular Weight: 177.203
• DSSTox Substance ID: DTXSID301295910
• Mol file: 78025-94-2.mol

Synonyms:3,5-dimethoxy-4-methylbenzonitrile;78025-94-2;SCHEMBL6644614;HFHIBMHYRZVGJA-UHFFFAOYSA-N;DTXSID301295910;3,5-Dimethoxy-4-methyl-benzonitril;3,5-Dimethoxy-4-methyl-benzonitrile;AKOS015971317;BB 0246917

Chemical Property of 3,5-Dimethoxy-4-methylbenzonitrile

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 177.078978594
• Heavy Atom Count: 13
• Complexity: 194

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1OC)C#N)OC

Technology Process of 3,5-Dimethoxy-4-methylbenzonitrile

There total 7 articles about 3,5-Dimethoxy-4-methylbenzonitrile 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:

3,5-dimethoxy-4-methylaniline (78025-93-1) → 4-cyano-2,6-dimethoxytoluene (78025-94-2)

Guidance literature:

With Cu₂(CN)2; sodium cyanide; cis-nitrous acid; Yield given. Multistep reaction; 1.) 0 deg C, 2.) a) H₂O, toluene, 0 deg C, 30 min, b) 60 deg C, 1 h;

DOI:10.1021/jm00140a005

Reference yield:

1-bromo-2,4-dimethoxy-3-methylbenzene (22794-95-2) → 4-cyano-2,6-dimethoxytoluene (78025-94-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 82 percent / K, NH₃(liquid), Fe(NO₃)3 / 3 h

2: 1.) HNO₂, 2.) Cu₂(CN)2, NaCN / 1.) 0 deg C, 2.) a) H₂O, toluene, 0 deg C, 30 min, b) 60 deg C, 1 h

With Cu₂(CN)2; sodium cyanide; ammonia; cis-nitrous acid; ferric nitrate;

DOI:10.1021/jm00140a005

Reference yield:

3-methoxy-2-methylphenol (6971-52-4) → 4-cyano-2,6-dimethoxytoluene (78025-94-2)

Guidance literature:

Multi-step reaction with 3 steps

1: BF₃-Et₂O / methanol; ethyl acetate

2: methanol / Heating

With boron trifluoride diethyl etherate; In methanol; ethyl acetate;

DOI:10.1007/BF00908780

upstream raw materials:

3,5-dimethoxy-4-methylaniline

3-Hydroxy-5-methoxy-4-methyl-benzonitril

dimethyl sulfate

1-bromo-2,4-dimethoxy-3-methylbenzene

Downstream raw materials:

3,5-dimethoxy-4-methylbenzaldehyde

2,4-diamino-5-(3',5'-dimethoxy-4'-methylbenzyl)pyrimidine hydrochloride

methyl 3,5-dimethoxy-4-methylbenzoate

Refernces