2-Isopropylaniline

Base Information

• Chemical Name: 2-Isopropylaniline
• CAS No.: 643-28-7
• Molecular Formula: C9H13 N
• Molecular Weight: 135.209
• Hs Code.: 2921420090
• European Community (EC) Number: 211-397-7
• UNII: BN8UZ4TE5F
• DSSTox Substance ID: DTXSID6052328
• Nikkaji Number: J33.845A
• Wikidata: Q72485747
• ChEMBL ID: CHEMBL3560385
• Mol file: 643-28-7.mol

Synonyms:2-isopropylaniline

Chemical Property of 2-Isopropylaniline

Chemical Property:

• Appearance/Colour: Clear pale yellow liquid
• Vapor Pressure: 0.05 mm Hg ( 20 °C)
• Melting Point: -6.87°C (estimate)
• Refractive Index: n20/D 1.548(lit.)
• Boiling Point: 112-113°C18mm Hg(lit.)
• PKA: 4.42±0.10(Predicted)
• Flash Point: 204°F
• PSA: 26.02000
• Density: 0.955g/mLat 25°C(lit.)
• LogP: 2.97340
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Sensitive.: Light Sensitive
• Water Solubility.: Insoluble in water.
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 135.104799419
• Heavy Atom Count: 10
• Complexity: 98.9

Purity/Quality:

98% ^*data from raw suppliers

o-Isopropylaniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=CC=CC=C1N
• Uses: Reagent in determination of tungsten. 2-Isopropylaniline is used in the synthesis of a colorless amine-coordinated zinc complex. The reactions of 1,1?-bis(hydroxymethyl)ferrocene with 2-isopropylaniline, in the presence of a catalyst [RuCl2(PPh3)3], was studied

Technology Process of 2-Isopropylaniline

There total 44 articles about 2-Isopropylaniline 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: 100.0%

2-isopropyl-N-methylaniline (7117-18-2) → 2-isopropylaniline (643-28-7)

Guidance literature:

With dichloro(dimethylglyoxime)(dimethylglyoximato)cobalt(III); (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; triethylamine; In acetonitrile; at -78 ℃; for 24h; Reagent/catalyst; Sealed tube; Inert atmosphere; Irradiation;

DOI:10.1002/anie.202100051

Reference yield: 89.0%

1-bromo-2-isopropylbenzene (7073-94-1) → di(2-isopropylphenyl)amine (64653-45-8) + 2-isopropylaniline (643-28-7)

Guidance literature:

1-bromo-2-isopropylbenzene; With ammonia; sodium t-butanolate; [(CyPF-tBu)PdCl₂]; In 1,2-dimethoxyethane; at 90 ℃; for 20h; under 4137.29 - 10343.2 Torr;

With hydrogenchloride; In 1,2-dimethoxyethane; water;

With sodium hydrogencarbonate; In 1,2-dimethoxyethane; water; Product distribution / selectivity;

Reference yield: 85.0%

2-isopropylphenylboronic acid (89787-12-2) → 2-isopropylaniline (643-28-7)

Guidance literature:

With sodium hydroxide; hydroxylamine-O-sulfonic acid; In acetonitrile; at 20 ℃; for 16h;

DOI:10.1021/jo5025078

upstream raw materials:

Isopropylbenzene

o-nitrocumene

3-methyl-2,3-dihydro-1H-indole

2-isopropenylaniline

Downstream raw materials:

N-(2-isopropylphenyl)acetamide

2-benzamido-1-isopropylbenzene

N-(2-isopropylphenyl)-4-methylbenzenesulfonamide

2-isopropyl-N,N-dimethylbenzeneamine