Benzene, 1-isocyano-4-(1-methylethyl)-

Base Information

• Chemical Name: Benzene, 1-isocyano-4-(1-methylethyl)-
• CAS No.: 463302-31-0
• Molecular Formula: C₁₀H₁₁N
• Molecular Weight: 145.204
• DSSTox Substance ID: DTXSID30391271
• Nikkaji Number: J1.748.741H
• Wikidata: Q82188632
• Mol file: 463302-31-0.mol

Synonyms:463302-31-0;1-isocyano-4-(propan-2-yl)benzene;BENZENE, 1-ISOCYANO-4-(1-METHYLETHYL)-;4-Isopropylphenyl isocyanide;SCHEMBL1102398;DTXSID30391271;AKOS006277758;Benzene,1-isocyano-4-(1-methylethyl)-(9ci);EN300-1176870

Chemical Property of Benzene, 1-isocyano-4-(1-methylethyl)-

Chemical Property:

• PSA: 0.00000
• LogP: 2.59150
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 145.089149355
• Heavy Atom Count: 11
• Complexity: 155

Purity/Quality:

4-ISOPROPYL-PHENYLISOCYANIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=CC=C(C=C1)[N+]#[C-]

Technology Process of Benzene, 1-isocyano-4-(1-methylethyl)-

There total 3 articles about Benzene, 1-isocyano-4-(1-methylethyl)- 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: 90.0%

N-[4-(propan-2-yl)phenyl]formamide (5279-58-3) → para-isopropylphenyl isocyanide (463302-31-0)

Guidance literature:

With triethylamine; trichlorophosphate; In dichloromethane; at 0 ℃; Green chemistry;

DOI:10.1039/d0gc02722g

Reference yield: 33.0%

chloroform (67-66-3,8013-54-5) + 4-Isopropylaniline (99-88-7) → para-isopropylphenyl isocyanide (463302-31-0)

Guidance literature:

With N-benzyl-N,N,N-triethylammonium chloride; sodium hydroxide; In dichloromethane; water; at 40 ℃;

DOI:10.1080/10426500802391692

Reference yield:

4-Isopropylaniline (99-88-7) → para-isopropylphenyl isocyanide (463302-31-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 16 h / Reflux

2: trichlorophosphate; triethylamine / dichloromethane / 0 - 20 °C

With triethylamine; trichlorophosphate; In dichloromethane;

DOI:10.1016/j.ejmech.2016.11.029

upstream raw materials:

chloroform

4-Isopropylaniline

N-[4-(propan-2-yl)phenyl]formamide

Downstream raw materials:

2,6-dimethoxy-4-{3-[(4-isopropylphenyl)amino]-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl}phenol

[ClPt(μ-dppm)2(μ-CN-C6H4-iPr)PtCl]

[ClPt(μ-dppm)2Pt(CN-C6H4-iPr)]Cl