Hexyl 4-nitrobenzoate

Base Information

• Chemical Name: Hexyl 4-nitrobenzoate
• CAS No.: 6268-24-2
• Molecular Formula: C13H17NO4
• Molecular Weight: 251.282
• NSC Number: 37268
• DSSTox Substance ID: DTXSID50284454
• Nikkaji Number: J2.112.527J
• Wikidata: Q82019412
• Mol file: 6268-24-2.mol

Synonyms:Hexyl 4-nitrobenzoate;6268-24-2;Hexyl 4-nitrobenzoate #;4-nitrobenzoic hexyl ester;SCHEMBL1245298;4-Nitrobenzoic acid hexyl ester;4-Nitrobenzoic acid, hexyl ester;DTXSID50284454;NSC37268;NSC 37268;NSC-37268

Chemical Property of Hexyl 4-nitrobenzoate

Chemical Property:

• Vapor Pressure: 1.23E-05mmHg at 25°C
• Boiling Point: 368.9°Cat760mmHg
• Flash Point: 150.3°C
• Density: 1.133g/cm³
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 251.11575802
• Heavy Atom Count: 18
• Complexity: 267

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Hexyl 4-nitrobenzoate

There total 17 articles about Hexyl 4-nitrobenzoate 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%

1-bromo-hexane (111-25-1) + 4-nitro-benzoic acid (62-23-7) → n-hexyl p-nitrobenzoate (6268-24-2)

Guidance literature:

With potassium carbonate; In acetone; for 48h; Reflux;

DOI:10.1002/ejoc.201000086

Reference yield: 99.0%

4-nitrobenzoic acid methyl ester (619-50-1) + hexan-1-ol (111-27-3) → n-hexyl p-nitrobenzoate (6268-24-2)

Guidance literature:

With tetrabutylammonium acetate; oxiranyl-methanol; In hexane; for 2h; Reflux;

DOI:10.1016/j.tetlet.2019.06.056

Reference yield: 93.0%

4-nitrobenzaldehdye (555-16-8) + hexan-1-ol (111-27-3) → n-hexyl p-nitrobenzoate (6268-24-2)

Guidance literature:

With {(Pd{Fe(η5-C5H5)(η5-C5H3C(CH3)=NPh)}(μ-Cl))2}; caesium carbonate; benzyl chloride; triphenylphosphine; In tetrahydrofuran; at 70 ℃; for 12h; Inert atmosphere;

DOI:10.1002/aoc.3069

upstream raw materials:

4-nitro-benzoyl chloride

hexan-1-ol

4-nitro-benzoic acid

1-bromo-hexane

Downstream raw materials:

hexyl 4-aminobenzoate

4-nitrobenzyl chloride