4-tert-Butylaniline

Base Information

• Chemical Name: 4-tert-Butylaniline
• CAS No.: 769-92-6
• Molecular Formula: C10H15N
• Molecular Weight: 149.236
• Hs Code.: 29214980
• European Community (EC) Number: 212-215-9
• UNII: 47H9440ZOW
• DSSTox Substance ID: DTXSID0048181
• Nikkaji Number: J193.149K
• Wikidata: Q27259057
• Metabolomics Workbench ID: 124766
• ChEMBL ID: CHEMBL1800270
• Mol file: 769-92-6.mol

Synonyms:4-tert-Butylaniline;769-92-6;4-(tert-butyl)aniline;p-tert-Butylaniline;Benzenamine, 4-(1,1-dimethylethyl)-;p-t-Butylaniline;4-t-butylaniline;4-tert-butyl-aniline;4-t-Butylbenzeneamine;4-tert-Butylbenzenamine;Aniline, p-tert-butyl-;4-tert-Butylbenzeneamine;MFCD00007899;4-tert-butylaniline-d15;UNII-47H9440ZOW;DTXSID0048181;4-(1,1-dimethylethyl)benzenamine;47H9440ZOW;EINECS 212-215-9;1219794-71-4;4-tertbutylaniline;4tert-butylaniline;4tertbutyl-aniline;p-tertbutyl aniline;4-t-butyl aniline;4-t-butyl-aniline;4-tert butylaniline;p-(t-butyl)aniline;p-t-Butylphenylamine;p-tert.-butylaniline;p-tertiarybutylaniline;4-(t-Butyl)aniline;4-tert.-butylaniline;p-t-Butyl-phenylamine;4-tert-Butyl aniline;4-t-butyl phenylamine;p-tert.-butyl-aniline;4-tert.-butyl aniline;4-tertiarybutyl aniline;4-tert-Butyl-phenylamine;Aniline, 4-tert-butyl-;4-Amino-tert-butylbenzene;4-tert-Butylaniline, 99%;SCHEMBL33319;4-(1,1-dimethylethyl)aniline;F9995-0409;CHEMBL1800270;DTXCID6028155;WRDWWAVNELMWAM-UHFFFAOYSA-;STR00822;Tox21_303353;AKOS000118835;CS-W018172;PS-5290;s12318;NCGC00257236-01;AC-11847;CAS-769-92-6;SY004366;B1900;FT-0619489;EN300-19438;A838933;W-109602;Q27259057;Z104473848

Chemical Property of 4-tert-Butylaniline

Chemical Property:

• Appearance/Colour: Clear slight brown liquid.
• Vapor Pressure: 0.0431mmHg at 25°C
• Melting Point: 15-16 ºC
• Refractive Index: n20/D 1.538(lit.)
• Boiling Point: 90-93 ºC (3 mmHg)
• PKA: pK1: 3.78(+1) (25°C)
• Flash Point: 101 ºC
• PSA: 26.02000
• Density: 0.937 g/cm³
• LogP: 3.14750
• Storage Temp.: 0-10°C
• Sensitive.: Light Sensitive
• Water Solubility.: Insoluble in water.
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 149.120449483
• Heavy Atom Count: 11
• Complexity: 115

Purity/Quality:

98% ^*data from raw suppliers

4-tert-Butylaniline ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)N
• Uses: 4-tert-Butylaniline reacts with formic acid to produce formic acid-(4-tert-butyl-anilide). This reaction could happen in the presence of the solvent of toluene in the condition of heating. 4-tert-Butylaniline is used in the synthesis of 4-tert-Butyl-4?,4?-dinitrotriphenylamine, new triphenylamine-containing diamine monomer and 2-oxopyrimido[4,5-d]pyrimidin-5(6H)-one.

Technology Process of 4-tert-Butylaniline

There total 95 articles about 4-tert-Butylaniline 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%

1-bromo-4-tert-butylbenzene (3972-65-4) → 4-tert-Butylaniline (769-92-6)

Guidance literature:

With tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; lithium hexamethyldisilazane; CyJohnPhos; In tetrahydrofuran; at 65 ℃; for 15h;

DOI:10.1021/ol0166808

Reference yield: 88.0%

C19H20BrN3O3 → 5-Bromo-7-nitroindoline (80166-90-1) + 4-tert-Butylaniline (769-92-6)

Guidance literature:

With water; In 1,4-dioxane; dichloromethane; at 20 ℃; for 14h; UV-irradiation;

DOI:10.1055/s-2007-985580

Reference yield: 86.0%

1-bromo-4-tert-butylbenzene (3972-65-4) → bis(4-tert-butylphenyl)amine (4627-22-9) + 4-tert-Butylaniline (769-92-6)

Guidance literature:

With ammonia; sodium t-butanolate; (CyPF-t-Bu)PdCl₂; In 1,2-dimethoxyethane; at 90 ℃; for 24h; under 4137.18 - 10343 Torr;

DOI:10.1021/ja064005t

upstream raw materials:

2-methyl-propan-1-ol

aniline hydrochloride

para-tert-butylphenol

4-tert-butylnitrobenzene

Downstream raw materials:

4,4'-di-tert-butylbiphenyl

4,3′-di-tert-butylbiphenyl

2,4'-di(tert-butyl)biphenyl

N-(4-tert-butylphenyl)-1,1,1-trifluoro-N-[(trifluoromethyl)sulphonyl]methanesulphonamide

Refernces

• 1、 Maeda, Katsumi,Matsubara, Ryosuke,Hayashi, Masahiko. "Synthesis of Substituted Anilines from Cyclohexanones Using Pd/C-Ethylene System and Its Application to Indole Synthesis". supporting information. p. 1530 - 1534. Retrieved 2021/03/08.
• 2、 Qiu, Xu,Wang, Yachong,Su, Lingyu,Jin, Rui,Song, Song,Qin, Qixue,Li, Junhua,Zong, Baoning,Jiao, Ning. "Selective Carbon-Carbon Bond Amination with Redox-Active Aminating Reagents: A Direct Approach to Anilines?". . p. 3011 - 3016. Retrieved 2021/09/13.