Hexanilide

Base Information

• Chemical Name: Hexanilide
• CAS No.: 621-15-8
• Molecular Formula: C12H17NO
• Molecular Weight: 191.273
• Hs Code.: 2924299090
• NSC Number: 1498
• UNII: 9SBU2U1Q5Y
• DSSTox Substance ID: DTXSID50211144
• Nikkaji Number: J13.137G
• Wikidata: Q27273043
• ChEMBL ID: CHEMBL4754649
• Mol file: 621-15-8.mol

Synonyms:Hexanilide;N-Phenylhexanamide;N-Phenylcaproamide;Hexanamide, N-phenyl-;Caproic acid anilide;HEXANANILIDE;N-(n-Hexanoyl)aniline;621-15-8;NSC 1498;UNII-9SBU2U1Q5Y;BRN 2414417;9SBU2U1Q5Y;AI3-01347;Hexanamide, N-phenyl- (9CI);CHEMBL4754649;NSC-1498;4-12-00-00392 (Beilstein Handbook Reference);N-Hexanoylaniline;NSC1498;4-n-butylacetanilide;4-n-butyl-acetanilide;WLN: 5VMR;SCHEMBL1897242;DTXSID50211144;BDBM50554337;AKOS003867206;LS-75000;Q27273043

Chemical Property of Hexanilide

Chemical Property:

• Vapor Pressure: 4.22E-05mmHg at 25°C
• Melting Point: 95°C
• Refractive Index: 1.5212 (estimate)
• Boiling Point: 351°Cat760mmHg
• Flash Point: 209.7°C
• PSA: 29.10000
• Density: 1.014g/cm³
• LogP: 3.27840
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 191.131014166
• Heavy Atom Count: 14
• Complexity: 162

Purity/Quality:

40%-95% ^*data from raw suppliers

CAPROANILIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Moderately toxic by ingestion.
• Hazard Codes: Moderately toxic by ingestion.

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Hexanilide

There total 40 articles about Hexanilide 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: 99.0%

N-tert-butyl-N'-phenyl-S-phenylisothiourea + hexanoic acid (142-62-1) → N-(n-hexanoyl)aniline (621-15-8)

Guidance literature:

With iron(III)-acetylacetonate; In isopropyl alcohol; at 83 ℃; for 24h; Microwave irradiation;

DOI:10.1021/acs.orglett.6b02247

Reference yield: 97.0%

aniline (62-53-3) + hexanoic acid (142-62-1) → N-(n-hexanoyl)aniline (621-15-8)

Guidance literature:

With TEA; 1,2-benzisoxazol-3-yl diphenyl phosphate; In various solvent(s); for 2h; Ambient temperature;

DOI:10.1021/jo00206a006

Reference yield: 96.0%

aniline (62-53-3) + hexan-1-ol (111-27-3) → N-(n-hexanoyl)aniline (621-15-8)

Guidance literature:

With oxygen; sodium hydroxide; In water; at 40 ℃; for 24h;

DOI:10.1016/j.tetlet.2013.10.133

upstream raw materials:

pentylmagnesium chloride

phenyl isocyanate

n-pentylmagnesium bromide

hexanoic acid

Downstream raw materials:

N-hexanoyl-sulfanilyl chloride

N-hexanoyl-sulfanilic acid amide

N,N'-diphenyl-hexanamidine

4-hexanoylamino-benzenesulfonohydroxamic acid