N-phenyloctanamide

Base Information

• Chemical Name: N-phenyloctanamide
• CAS No.: 6998-10-3
• Molecular Formula: C36H34N4O4S2
• Molecular Weight: 219.327
• DSSTox Substance ID: DTXSID60220247
• Nikkaji Number: J2.797.971H
• Wikidata: Q83097411
• Mol file: 6998-10-3.mol

Synonyms:N-phenyloctanamide;6998-10-3;Octanilide;Octanamide, N-phenyl-;OCTANANILIDE;Caprylanilide;Caprylic acid anilide;BRN 2097148;hexylacetanilide;N-Phenyloctaneamide;starbld0047541;N-phenyl-octanoic acid amide;SCHEMBL3924103;DTXSID60220247;AKOS003482024;LS-97842;4-12-00-00395 (Beilstein Handbook Reference)

Chemical Property of N-phenyloctanamide

Chemical Property:

• Vapor Pressure: 1.27E-24mmHg at 25°C
• Melting Point: 49-51 °C
• Boiling Point: 785.3°C at 760 mmHg
• PKA: 15.17±0.70(Predicted)
• Flash Point: 428.7°C
• PSA: 141.25000
• Density: 1.29g/cm³
• LogP: 5.59570
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 219.162314293
• Heavy Atom Count: 16
• Complexity: 185

Purity/Quality:

N-Phenyloctanamide 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC(=O)NC1=CC=CC=C1

Technology Process of N-phenyloctanamide

There total 16 articles about N-phenyloctanamide 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: 98.0%

Octanoic acid (124-07-2) + aniline (62-53-3) → N-phenylhexanamide (6998-10-3)

Guidance literature:

With nano sulfated-TiO₂; at 115 ℃; for 3h; under 760.051 Torr; Neat (no solvent);

DOI:10.1021/jo2002769

Reference yield: 97.0%

aniline (62-53-3) + n-octanoic acid chloride (111-64-8) → N-phenylhexanamide (6998-10-3)

Guidance literature:

With samarium; In acetonitrile; at 20 ℃; for 2h;

DOI:10.1016/j.tetlet.2010.09.048

Reference yield: 95.0%

octanoic acid ethyl ester (106-32-1) + aniline (62-53-3) → N-phenylhexanamide (6998-10-3)

Guidance literature:

With potassium tert-butylate; for 0.05h; microwave irradiation;

upstream raw materials:

n-heptylmagnesium bromide

phenyl isocyanate

Octanoic acid

aniline

Downstream raw materials:

[1-Benzotriazol-1-yl-oct-(E)-ylidene]-phenyl-amine

vorinostat

N-(4-bromophenyl) octanamide

2-(heptyl)benzoxazole

Refernces

• 1、 Amaral, Maiara,Romanelli, Maiara M.,Tempone, Andre G.,Varela, Marina T.,de Castro Levatti, Erica V.,Fernandes, Jo?o Paulo S.. "Optimization of physicochemical properties is a strategy to improve drug-likeness associated with activity: Novel active and selective compounds against Trypanosoma cruzi". . . Retrieved 2022/01/31.
• 2、 Wang, Xia,Yang, Peng,Hu, Bo,Zhang, Qian,Li, Dong. "Hypervalent Iodine Reagent-Promoted Hofmann-Type Rearrangement/Carboxylation of Primary Amides". . p. 2820 - 2826. Retrieved 2021/02/01.