Ethyl 4-(4-nitrophenyl)benzoate

Base Information

• Chemical Name: Ethyl 4-(4-nitrophenyl)benzoate
• CAS No.: 6242-99-5
• Molecular Formula: C15H13NO4
• Molecular Weight: 271.273
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID80464489
• Nikkaji Number: J2.869.631K
• Wikidata: Q82289821
• Mol file: 6242-99-5.mol

Synonyms:Ethyl 4-(4-nitrophenyl)benzoate;6242-99-5;Ethyl 4'-nitro-[1,1'-biphenyl]-4-carboxylate;MFCD00428166;4'-Nitro-biphenyl-4-carboxylic acid ethyl ester;Ethyl4'-nitro-[1,1'-biphenyl]-4-carboxylate;DTXSID80464489;Ethyl 4-(4-nitrophenyl) benzoate;ethyl 4'-nitro-4-biphenylcarboxylate;AKOS015888267;BS-29155

Chemical Property of Ethyl 4-(4-nitrophenyl)benzoate

Chemical Property:

• PSA: 72.12000
• LogP: 3.96170
• Storage Temp.: 2-8°C
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 271.08445790
• Heavy Atom Count: 20
• Complexity: 336

Purity/Quality:

97% ^*data from raw suppliers

Ethyl4-(4-nitrophenyl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[N+](=O)[O-]

Technology Process of Ethyl 4-(4-nitrophenyl)benzoate

There total 3 articles about Ethyl 4-(4-nitrophenyl)benzoate 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: 100.0%

p-ethoxycarbonylphenylboronic acid (4334-88-7) + para-nitrophenyl bromide (586-78-7) → diethyl biphenyl-4,4'-dicarboxylate (47230-38-6) + ethyl 4'-nitro-(1,1'-biphenyl)-4-carboxylate (6242-99-5)

Guidance literature:

p-ethoxycarbonylphenylboronic acid; para-nitrophenyl bromide; With [resin-CH₂N(CH₃)3]2CO₃; Pd(PAnPh₂)2Cl₂; In water; N,N-dimethyl-formamide; at 80 ℃; for 16h;

With maleimido-CH₂-PS resin; In water; N,N-dimethyl-formamide; at 90 ℃; for 10h;

DOI:10.1021/jo035129g

Reference yield: 98.0%

p-ethoxycarbonylphenylboronic acid (4334-88-7) + 4-chlorobenzonitrile (100-00-5) → ethyl 4'-nitro-(1,1'-biphenyl)-4-carboxylate (6242-99-5)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; potassium fluoride dihydrate; tri-tert-butylphosphonium tetrafluoroborate; In tetrahydrofuran; at 20 ℃; Inert atmosphere;

DOI:10.1002/adsc.201000267

Reference yield:

C2F6NO4S2(1-)*C19H24NO2(1+) + C2F6NO4S2(1-)*C20H26NO3(1+) + C2F6NO4S2(1-)*C20H26NO3(1+) + C2F6NO4S2(1-)*C20H26NO2(1+) + C2F6NO4S2(1-)*C19H23FNO2(1+) + C2F6NO4S2(1-)*C20H24NO3(1+) + C2F6NO4S2(1-)*C20H23N2O2(1+) + C2F6NO4S2(1-)*C19H23N2O4(1+) + C2F6NO4S2(1-)*C23H26NO2(1+) + ethanol (64-17-5) → C15H13FO2 (773128-57-7) + ethyl 4-phenylbenzoate (6301-56-0) + ethyl 4'-nitro-(1,1'-biphenyl)-4-carboxylate (6242-99-5) + 4'-methoxy-biphenyl-4-carboxylic acid ethyl ester (732-80-9) + ethyl 4′-formyl[1,1′-biphenyl]-4-carboxylate (70917-02-1) + 2-[4-(ethoxycarbonyl)phenyl]naphthalene (119999-21-2) + ethyl 3'-methyl-[1,1'-biphenyl]-4-carboxylate (134694-63-6) + 2'-methoxy-biphenyl-4-carboxylic acid ethyl ester (155061-60-2) + 3'-cyanobiphenyl-4-carboxylic acid ethyl ester (1050421-18-5)

Guidance literature:

hydrogenchloride; Product distribution / selectivity; Combinatorial reaction / High throughput screening (HTS);

upstream raw materials:

p-ethoxycarbonylphenylboronic acid

para-nitrophenyl bromide

ethanol

4-chlorobenzonitrile

Downstream raw materials:

4'-nitro-biphenyl-4-carboxylic acid

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