Carbanilic acid, n-heptyl ester

Base Information

• Chemical Name: Carbanilic acid, n-heptyl ester
• CAS No.: 109562-39-2
• Molecular Formula: C14H21NO2
• Molecular Weight: 235.326
• Hs Code.: 2924299090
• European Community (EC) Number: 653-478-3
• NSC Number: 86729
• DSSTox Substance ID: DTXSID50293006
• Nikkaji Number: J1.346.976H
• Wikidata: Q82031551
• ChEMBL ID: CHEMBL2235372
• Mol file: 109562-39-2.mol

Synonyms:Carbanilic acid, n-heptyl ester;109562-39-2;Carbamic acid, phenyl-, heptyl ester;Carbamic acid, N-phenyl-, heptyl ester;heptyl N-phenylcarbamate;Heptyl phenylcarbamate;Heptyl phenylcarbamate #;NCIOpen2_004950;SCHEMBL1837292;CHEMBL2235372;DTXSID50293006;OJXUXLGVKNOXFM-UHFFFAOYSA-N;NSC86729;NSC-86729;AKOS024334217

Chemical Property of Carbanilic acid, n-heptyl ester

Chemical Property:

• PSA: 41.82000
• LogP: 4.21910
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 235.157228913
• Heavy Atom Count: 17
• Complexity: 200

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Carbanilic acid, n-heptyl ester

There total 5 articles about Carbanilic acid, n-heptyl ester 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%

n-heptan1ol (111-70-6) + N-phenylcarbamic acid (501-82-6) → N-phenyl heptyl carbamate (109562-39-2)

Guidance literature:

With trichloroisocyanuric acid; triphenylphosphine; In 1,4-dioxane; at 80 ℃; for 2.5h;

DOI:10.1080/10426507.2015.1085038

Reference yield: 64.0%

n-heptan1ol (111-70-6) + carbon monoxide (201230-82-2) + aniline (62-53-3) → N-phenyl heptyl carbamate (109562-39-2)

Guidance literature:

With selenium; oxygen; triethylamine; at 180 ℃; for 6h; under 15001.5 Torr; Autoclave;

DOI:10.1080/00397910903134626

Reference yield:

→ pyridine-2-carboxylic acid amide (1452-77-3) + N-phenyl heptyl carbamate (109562-39-2)

Guidance literature:

With cerium monoxide; at 149.84 ℃; for 6h; under 37503.8 Torr; Autoclave;

upstream raw materials:

n-heptan1ol

carbon monoxide

aniline

phenyl carbamate

Downstream raw materials:

C₂₉H₄₂N₂O₄

N,N'-(methanediyl-di-4,4'-phenyl)-di(carbamic acid(4-tert-amylphenyl) ester)

di(4-isocyanatophenyl)methane

N,N'-(4,4'-methanediyl-diphenyl)-biscarbamic acid bis(2,4-di-tert-amylphenyl) ester

Refernces

• 1、 Ghodsinia, Sara S.E.,Akhlaghinia, Batool. "A high-yielding, expeditious, and multicomponent synthesis of urea and carbamate derivatives by using triphenylphosphine/trichloroisocyanuric acid system". . p. 104 - 110. Retrieved 2016/01/25.
• 2、 Zhang, Xiaopeng,Jing, Huanzhi,Zhang, Guisheng. "Selenium-catalyzed oxidative carbonylation of aniline and alcohols to n-phenylcarbamates". experimental part. p. 1614 - 1624. Retrieved 2010/07/09.