N-tert-butyl-3-methylaniline

Base Information

• Chemical Name: N-tert-butyl-3-methylaniline
• CAS No.: 42498-33-9
• Molecular Formula: C11H17N
• Molecular Weight: 191.273
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID80962531
• Wikidata: Q82944230
• Mol file: 42498-33-9.mol

Synonyms:N-tert-butyl-3-methylaniline;Aniline, 3-methyl-N-tert-butyl-;SCHEMBL8248072;DTXSID80962531

Chemical Property of N-tert-butyl-3-methylaniline

Chemical Property:

• Vapor Pressure: 0.0246mmHg at 25°C
• Boiling Point: 248.2°Cat760mmHg
• Flash Point: 102°C
• PSA: 29.10000
• Density: 0.934g/cm³
• LogP: 2.91420
• Storage Temp.: Room temperature.
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 163.136099547
• Heavy Atom Count: 12
• Complexity: 134

Purity/Quality:

≥95% ^*data from raw suppliers

N-tert-Butyl-3-methylbenzamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)NC(C)(C)C

Technology Process of N-tert-butyl-3-methylaniline

There total 18 articles about N-tert-butyl-3-methylaniline 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: 96.0%

acetic acid tert-butyl ester (540-88-5) + 3-Methylbenzonitrile (620-22-4) → Benzamide, N-(1,1-dimethylethyl)-3-methyl- (42498-33-9)

Guidance literature:

With Polyvinylpolypyrrolidone-Supported Boron Trifluoride (PVPP-BF₃); In 1,2-dichloro-ethane; at 70 ℃; for 2h;

DOI:10.1155/2012/632574

Reference yield: 95.0%

t-butyl malonate (541-16-2) + 3-Methylbenzonitrile (620-22-4) → Benzamide, N-(1,1-dimethylethyl)-3-methyl- (42498-33-9)

Guidance literature:

With iron (III) perchlorate monohydrate; In neat (no solvent); at 80 ℃; for 2h;

DOI:10.1055/s-0037-1610658

Reference yield: 95.0%

benzoic acid tert-butyl ester (774-65-2) + 3-Methylbenzonitrile (620-22-4) → Benzamide, N-(1,1-dimethylethyl)-3-methyl- (42498-33-9)

Guidance literature:

With zinc perchlorate; In neat (no solvent); at 50 ℃; for 1h;

DOI:10.1007/s11696-018-0586-4

upstream raw materials:

acetic acid tert-butyl ester

3-Methylbenzonitrile

tert-butylamine

3-Methylbenzoyl chloride

Downstream raw materials:

N-tert-butyl-5-methyl-2-(4-nitrophenylamino)benzamide

3-methyl benzophenone

Refernces

• 1、 Bin, Zhengyang,Liao, Xingrong,Liu, Jiahui,Shen, Boming,Shi, Yang,Yan, Lipeng,Yang, Feng,Yang, Ge,Yang, Yudong,You, Jingsong,Yu, Peiyuan. "Insight into Regioselective Control in Aerobic Oxidative C-H/C-H Coupling for C3-Arylation of Benzothiophenes: Toward Structurally Nontraditional OLED Materials". supporting information. . Retrieved 2021/12/14.
• 2、 Park, Jin,Park, Sehoon,Jang, Gwang Seok,Kim, Ran Hui,Jung, Jaehoon,Woo, Sang Kook. "Weak base-promoted selective rearrangement of oxaziridines to amidesviavisible-light photoredox catalysis". supporting information. p. 9995 - 9998. Retrieved 2021/10/06.