Benzoic acid, 4-(1-methylethenyl)-, ethyl ester

Base Information

• Chemical Name: Benzoic acid, 4-(1-methylethenyl)-, ethyl ester
• CAS No.: 92722-80-0
• Molecular Formula: C12H14O2
• Molecular Weight: 190.242
• DSSTox Substance ID: DTXSID00468863
• Nikkaji Number: J2.183.819E
• Wikidata: Q82296314
• Mol file: 92722-80-0.mol

Synonyms:92722-80-0;Benzoic acid, 4-(1-methylethenyl)-, ethyl ester;SCHEMBL13957369;DTXSID00468863

Chemical Property of Benzoic acid, 4-(1-methylethenyl)-, ethyl ester

Chemical Property:

• Melting Point: 21.5-22.5 °C
• Boiling Point: 281.8±19.0 °C(Predicted)
• PSA: 26.30000
• Density: 1.003±0.06 g/cm3(Predicted)
• LogP: 2.89640
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 190.099379685
• Heavy Atom Count: 14
• Complexity: 212

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)C(=C)C

Technology Process of Benzoic acid, 4-(1-methylethenyl)-, ethyl ester

There total 6 articles about Benzoic acid, 4-(1-methylethenyl)-, ethyl ester 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: 96.0%

[2-(hydroxymethyl)phenyl]dimethyl(propen-2-yl)silane (853955-65-4) + 4-iodobenzoic acid ethyl ester (51934-41-9) → 4-isopropenylbenzoic acid ethyl ester (92722-80-0)

Guidance literature:

With trifuran-2-yl-phosphane; potassium carbonate; palladium dichloride; In dimethyl sulfoxide; at 35 ℃; for 24h;

DOI:10.1021/ja051281j

Reference yield: 96.0%

→ 4-isopropenylbenzoic acid ethyl ester (92722-80-0)

Guidance literature:

Reference yield: 71.0%

1-(tert-butyl)-5-(methylsulfonyl)-1H-tetrazole (873869-19-3) + ethyl-4-acetylbenzoate (38430-55-6) → 4-isopropenylbenzoic acid ethyl ester (92722-80-0)

Guidance literature:

With caesium carbonate; In tetrahydrofuran; N,N-dimethyl-formamide; at 70 ℃; for 16h;

DOI:10.1021/jo051693a

upstream raw materials:

4-(2-hydroxypropan-2-yl)benzoic acid

[2-(hydroxymethyl)phenyl]dimethyl(propen-2-yl)silane

4-iodobenzoic acid ethyl ester

1-(tert-butyl)-5-(methylsulfonyl)-1H-tetrazole

Downstream raw materials:

ethyl-4-acetylbenzoate