N-Hexylaniline

Base Information

• Chemical Name: N-Hexylaniline
• CAS No.: 4746-32-1
• Molecular Formula: C12H19N
• Molecular Weight: 177.29
• Hs Code.: 2921420090
• European Community (EC) Number: 625-586-0
• DSSTox Substance ID: DTXSID00197146
• Nikkaji Number: J28.370C
• Wikidata: Q83070110
• ChEMBL ID: CHEMBL110354
• Mol file: 4746-32-1.mol

Synonyms:N-Hexylaniline;4746-32-1;Benzenamine, N-hexyl-;C12H19N;hexylaniline;Hexyl-phenyl-amine;Hexylamine, N-phenyl-;N-Hexylaniline, 98%;SCHEMBL96872;CHEMBL110354;DTXSID00197146;AKOS005293082;CS-0133718;EN300-165695

Chemical Property of N-Hexylaniline

Chemical Property:

• Vapor Pressure: 0.0049mmHg at 25°C
• Refractive Index: n20/D 1.5228
• Boiling Point: 140-145 °C/15 mmHg
• PKA: 5.05±0.50(Predicted)
• Flash Point: 110 °C
• PSA: 12.03000
• Density: 0.8994 g/mL at 25 °C
• LogP: 3.75180
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 177.151749610
• Heavy Atom Count: 13
• Complexity: 106

Purity/Quality:

98%Min ^*data from raw suppliers

N-Hexylaniline 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCNC1=CC=CC=C1

Technology Process of N-Hexylaniline

There total 60 articles about N-Hexylaniline 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%

iodobenzene (591-50-4) + hexan-1-amine (111-26-2) → N-hexylaniline (4746-32-1)

Guidance literature:

With 2-(2-methyl-1-oxopropane)cyclohexanone; caesium carbonate; copper(l) iodide; In N,N-dimethyl-formamide; at 25 ℃; for 1.16667h;

DOI:10.1021/ja063063b

Reference yield: 100.0%

aniline (62-53-3) + hexan-1-ol (111-27-3) → N-hexylaniline (4746-32-1)

Guidance literature:

With C₁₉H₃₅Cl₂CoN₂P; sodium triethylborohydride; In toluene; at 150 ℃; for 24h;

DOI:10.1021/acscatal.7b02777

Reference yield: 99.0%

hexan-1-amine (111-26-2) + chlorobenzene (108-90-7) → N-hexylaniline (4746-32-1)

Guidance literature:

With (±)-[2,2'-bis(diphenylphosphino)-1,1'-binaphthyl]bis(triphenylphosphite)nickel(0) toluene solvate; sodium t-butanolate; In toluene; at 80 ℃; Temperature; Reagent/catalyst; Catalytic behavior; Kinetics; Inert atmosphere;

DOI:10.1002/ejoc.201500734

upstream raw materials:

1-Iodohexane

aniline

1-Chlorohexane

1-bromo-hexane

Downstream raw materials:

4-hexylaniline

aniline

N-(2,4-dinitrophenyl)hexylamine

Refernces

• 1、 Simonnet, Marie,Kobayashi, Tohru,Shimojo, Kojiro,Yokoyama, Keiichi,Yaita, Tsuyoshi. "Study on Phenanthroline Carboxamide for Lanthanide Separation: Influence of Amide Substituents". . p. 13409 - 13418. Retrieved 2021.
• 2、 Feng, Xinshu,Huang, Ming. "Effect of the ancillary ligand in N-heterocyclic carbene iridium(III) catalyzed N-alkylation of amines with alcohols". . . Retrieved 2021/06/21.
• 3、 Huang, Ming,Huang, Yong-Liang,Ke, Zhuofeng,Lan, Xiao-Bing,Li, Weikang,Liu, Jiahao,Liu, Yan,Ye, Zongren,Zhao, Cunyuan. "Enhanced Hydride Donation Achieved Molybdenum Catalyzed Direct N-Alkylation of Anilines or Nitroarenes with Alcohols: From Computational Design to Experiment". . p. 10377 - 10382. Retrieved 2021/08/31.