Isopropyl 4-(4-nitrophenyl)butyrate

Base Information

• Chemical Name: Isopropyl 4-(4-nitrophenyl)butyrate
• CAS No.: 94086-76-7
• Molecular Formula: C₁₃H₁₇NO₄
• Molecular Weight: 251.282
• European Community (EC) Number: 301-866-5
• UNII: VTD4CWH778
• DSSTox Substance ID: DTXSID70240395
• Nikkaji Number: J368.016I
• Wikidata: Q83123234
• Mol file: 94086-76-7.mol

Synonyms:Isopropyl 4-(4-nitrophenyl)butyrate;94086-76-7;EINECS 301-866-5;VTD4CWH778;UNII-VTD4CWH778;SCHEMBL10434033;DTXSID70240395;4-Nitrobenzenebutanoic acid isopropyl ester;1-METHYLETHYL 4-NITROBENZENEBUTANOATE;Benzenebutanoic acid, 4-nitro-, 1-methylethyl ester

Chemical Property of Isopropyl 4-(4-nitrophenyl)butyrate

Chemical Property:

• Vapor Pressure: 1.61E-05mmHg at 25°C
• Boiling Point: 365.1°Cat760mmHg
• Flash Point: 147.8°C
• PSA: 72.12000
• Density: 1.139g/cm³
• LogP: 3.39230
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 251.11575802
• Heavy Atom Count: 18
• Complexity: 277

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)OC(=O)CCCC1=CC=C(C=C1)[N+](=O)[O-]

Technology Process of Isopropyl 4-(4-nitrophenyl)butyrate

There total 1 articles about Isopropyl 4-(4-nitrophenyl)butyrate 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: 76.0%

4-(4-nitrophenyl)butanoic acid (5600-62-4) + isopropyl alcohol (67-63-0,8013-70-5) → 4-(4-nitro-phenyl)-butyric acid isopropyl ester (94086-76-7)

Guidance literature:

With bis-(2-(1-adamantyl)ethyl) azodicarboxylate; triphenylphosphine;

DOI:10.1016/j.tetlet.2004.07.009

upstream raw materials:

4-(4-nitrophenyl)butanoic acid

isopropyl alcohol

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