Methyl 3-(3-nitrophenyl)benzoate

Base Information

• Chemical Name: Methyl 3-(3-nitrophenyl)benzoate
• CAS No.: 149506-24-1
• Molecular Formula: C₁₄H₁₁NO₄
• Molecular Weight: 257.246
• DSSTox Substance ID: DTXSID30470954
• Wikidata: Q82299273
• Mol file: 149506-24-1.mol

Synonyms:Methyl 3-(3-nitrophenyl)benzoate;149506-24-1;Methyl 3'-nitro-[1,1'-biphenyl]-3-carboxylate;[1,1'-Biphenyl]-3-carboxylic acid, 3'-nitro-, methyl ester;Methyl3'-nitro-[1,1'-biphenyl]-3-carboxylate;SCHEMBL2878741;DTXSID30470954;DCWSOKNZNVBULZ-UHFFFAOYSA-N;ZFA50624;MFCD06803017;AKOS004117212;Methyl 3'-nitrobiphenyl-3-carboxylate;BS-21511;BB 0263211;CS-0210821;A884267;3'-Nitro-[1,1'-biphenyl]-3-carboxylic acid methyl ester;METHYL 3/'-NITRO[1,1/'-BIPHENYL]-3-CARBOXYLATE

Chemical Property of Methyl 3-(3-nitrophenyl)benzoate

Chemical Property:

• Melting Point: 88-90 °C
• Boiling Point: 420.2±38.0 °C(Predicted)
• Density: 1.258±0.06 g/cm3(Predicted)
• Storage Temp.: 2-8°C
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 257.06880783
• Heavy Atom Count: 19
• Complexity: 339

Purity/Quality:

97% ^*data from raw suppliers

Methyl3-(3-Nitrophenyl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC(=C1)C2=CC(=CC=C2)[N+](=O)[O-]
• Uses: Methyl 3-(3-Nitrophenyl)benzoate is a useful intermediate for organic synthesis and other chemical processes.

Technology Process of Methyl 3-(3-nitrophenyl)benzoate

There total 3 articles about Methyl 3-(3-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: 95.0%

methyl 3-bromobenzoate (618-89-3) + m-nitrobenzene boronic acid (13331-27-6) → 3'-nitro-[1,1'-biphenyl]-3-carboxylic acid methyl ester (149506-24-1)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; In 1,4-dioxane; at 85 ℃;

DOI:10.1021/jm0509445

Reference yield: 65.0%

m-nitrobromobenzene (585-79-5) + [3-(methoxycarbonyl)phenyl]boronic acid (99769-19-4) → 3'-nitro-[1,1'-biphenyl]-3-carboxylic acid methyl ester (149506-24-1)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; In 1,4-dioxane; for 16h; Inert atmosphere; Reflux;

DOI:10.1016/j.ejmech.2017.10.066

Reference yield:

→ 3'-nitro-[1,1'-biphenyl]-3-carboxylic acid methyl ester (149506-24-1)

Guidance literature:

upstream raw materials:

methyl 3-bromobenzoate

m-nitrobenzene boronic acid

m-nitrobromobenzene

[3-(methoxycarbonyl)phenyl]boronic acid