Methyl 4-(2-cyanopropan-2-yl)-2-ethoxybenzoate

Base Information

• Chemical Name: Methyl 4-(2-cyanopropan-2-yl)-2-ethoxybenzoate
• CAS No.: 870007-42-4
• Molecular Formula: C14H17NO3
• Molecular Weight: 247.294
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID70696575
• Wikidata: Q82626239
• Mol file: 870007-42-4.mol

Synonyms:methyl 4-(2-cyanopropan-2-yl)-2-ethoxybenzoate;870007-42-4;SCHEMBL1547280;DTXSID70696575

Chemical Property of Methyl 4-(2-cyanopropan-2-yl)-2-ethoxybenzoate

Chemical Property:

• PSA: 59.32000
• LogP: 2.67308
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 247.12084340
• Heavy Atom Count: 18
• Complexity: 342

Purity/Quality:

METHYL 4-(CYANO-DIMETHYL-METHYL)-2-ETHOXY-BENZOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C#N)C(=O)OC

Technology Process of Methyl 4-(2-cyanopropan-2-yl)-2-ethoxybenzoate

There total 3 articles about Methyl 4-(2-cyanopropan-2-yl)-2-ethoxybenzoate 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: 55.0%

methanol (67-56-1) + 2-(3-ethoxy-4-iodo-phenyl)-2-methyl-propionitrile (870007-44-6) + carbon monoxide (201230-82-2) → 4-(cyanodimethyl-methyl)-2-ethoxybenzoic acid methyl ester (870007-42-4)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; palladium diacetate; at 60 ℃; for 144h;

Reference yield:

2-(3-ethoxy-phenyl)-2-methyl-propionitrile (870007-43-5) → 4-(cyanodimethyl-methyl)-2-ethoxybenzoic acid methyl ester (870007-42-4)

Guidance literature:

Multi-step reaction with 2 steps

1: Iodine monochloride / acetic acid / 72 h / 20 °C

2: N-ethyl-N,N-diisopropylamine / palladium diacetate / 144 h / 60 °C

With Iodine monochloride; N-ethyl-N,N-diisopropylamine; palladium diacetate; In acetic acid;

Reference yield:

1-ethoxy-3-fluorobenzene (458-03-7) → 4-(cyanodimethyl-methyl)-2-ethoxybenzoic acid methyl ester (870007-42-4)

Guidance literature:

Multi-step reaction with 3 steps

1: potassium hexamethylsilazane / toluene / 12 h / 100 °C

2: Iodine monochloride / acetic acid / 72 h / 20 °C

3: N-ethyl-N,N-diisopropylamine / palladium diacetate / 144 h / 60 °C

With Iodine monochloride; potassium hexamethylsilazane; N-ethyl-N,N-diisopropylamine; palladium diacetate; In acetic acid; toluene;

upstream raw materials:

methanol

2-(3-ethoxy-4-iodo-phenyl)-2-methyl-propionitrile

carbon monoxide

2-(3-ethoxy-phenyl)-2-methyl-propionitrile

Refernces