4-Tert-butylbenzamide

Base Information

• Chemical Name: 4-Tert-butylbenzamide
• CAS No.: 56108-12-4
• Molecular Formula: C11H15NO
• Molecular Weight: 177.246
• Hs Code.: 2924299090
• European Community (EC) Number: 666-866-2
• UNII: 5E7907Z6BM
• DSSTox Substance ID: DTXSID3022295
• Nikkaji Number: J267.360F
• Wikidata: Q27893868
• ChEMBL ID: CHEMBL2426225
• Mol file: 56108-12-4.mol

Synonyms:4-tert-butylbenzamide;56108-12-4;4-(tert-Butyl)benzamide;Benzamide, 4-(1,1-dimethylethyl)-;p-(tert-butyl)benzamide;4-(1,1-dimethylethyl)benzamide;CHEMBL2426225;5E7907Z6BM;4-(tert-Butyl)benzenecarboxamide;p-t-butylbenzamide;4-t-butylbenzamide;p-tert-butylbenzamide;p-tert-butyl benzamide;4-tert-butyl-benzoamide;4-tert.-butyl-benzamide;SCHEMBL284242;UNII-5E7907Z6BM;DTXSID3022295;SCHEMBL10049105;BDBM50440133;MFCD00017139;STK048899;AKOS003277699;AS-0011;CS-0154904;FT-0619492;EN300-49255;D70293;A830917;J-513865;Q27893868;Z33546472

Chemical Property of 4-Tert-butylbenzamide

Chemical Property:

• Appearance/Colour: powder
• Vapor Pressure: 0.00175mmHg at 25°C
• Melting Point: 170 °C
• Refractive Index: 1.524
• Boiling Point: 293.2 °C at 760 mmHg
• PKA: 16.25±0.50(Predicted)
• Flash Point: 131.1 °C
• PSA: 43.09000
• Density: 1.013 g/cm³
• LogP: 2.78330
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 177.115364102
• Heavy Atom Count: 13
• Complexity: 185

Purity/Quality:

99% ^*data from raw suppliers

4-(tert-Butyl)benzamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: S22:Do not inhale dust.; S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)N

Technology Process of 4-Tert-butylbenzamide

There total 35 articles about 4-Tert-butylbenzamide 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: 97.0%

4-(tert-butyl)-N-phenyl-N-tosylbenzamide → 4-tert-butylbenzamide (56108-12-4)

Guidance literature:

With ammonium carbonate; In dimethyl sulfoxide; at 25 ℃; for 6h;

DOI:10.1021/acs.orglett.0c00958

Reference yield: 94.0%

4-tert-butylbenzyl cyanide (3288-99-1) → 4-tert-butylbenzamide (56108-12-4)

Guidance literature:

With ammonium hydroxide; ruthenium-carbon composite; In tetrahydrofuran; at 30 ℃; for 24h;

Reference yield: 94.0%

4-tert-butyl benzene carbaldehyde oxime (180261-48-7) → 4-tert-butylbenzamide (56108-12-4)

Guidance literature:

With C₅₅H₄₅ClN₅P₂Ru⁽¹⁺⁾*Cl^(1-); In water; at 110 ℃; for 12h; Sealed tube;

DOI:10.1039/c6ra07515k

upstream raw materials:

p-tert-butyl benzoyl chloride

N-acetylcystein

N-hydroxymethyl-p-tert-butylbenzamide

1-bromo-4-tert-butylbenzene

Downstream raw materials:

N-hydroxymethyl-p-tert-butylbenzamide

1-tert-butyl-4-fluorobenzene

β-(4-Fluor-phenyl)-isobutylchlorid

3-(4-fluorophenyl)-3-methylbutyraldehyde

Refernces

• 1、 Schmidt-R?ntsch, Till,Verplancke, Hendrik,Lienert, Jonas N.,Demeshko, Serhiy,Otte, Matthias,Van Trieste, Gerard P.,Reid, Kaleb A.,Reibenspies, Joseph H.,Powers, David C.,Holthausen, Max C.,Schneider, Sven. "Nitrogen Atom Transfer Catalysis by Metallonitrene C?H Insertion: Photocatalytic Amidation of Aldehydes". . . Retrieved 2022/01/20.
• 2、 Chen, Xuenian,Kang, Jia-Xin,Ma, Yan-Na,Miao, Yu-Qi. "Visible light-mediated synthesis of amides from carboxylic acids and amine-boranes". supporting information. p. 3595 - 3599. Retrieved 2021/06/06.