4-Pentylphenyl isocyanate

Base Information

• Chemical Name: 4-Pentylphenyl isocyanate
• CAS No.: 121503-84-2
• Molecular Formula: C12H15 N O
• Molecular Weight: 189.257
• Hs Code.: 2929109000
• European Community (EC) Number: 623-341-2
• DSSTox Substance ID: DTXSID00412361
• Mol file: 121503-84-2.mol

Synonyms:4-Pentylphenyl isocyanate;121503-84-2;1-isocyanato-4-pentylbenzene;SCHEMBL1403683;4-Pentylphenyl isocyanate, 97%;DTXSID00412361;J-004508

Chemical Property of 4-Pentylphenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.00937mmHg at 25°C
• Refractive Index: n20/D 1.5130(lit.)
• Boiling Point: 204-205 °C(lit.)
• Flash Point: >230 °F
• PSA: 29.43000
• Density: 0.987 g/mL at 25 °C(lit.)
• LogP: 3.38660
• Storage Temp.: 2-8°C
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 189.115364102
• Heavy Atom Count: 14
• Complexity: 189

Purity/Quality:

98%Min ^*data from raw suppliers

4-Pentylphenyl isocyanate 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC1=CC=C(C=C1)N=C=O

Technology Process of 4-Pentylphenyl isocyanate

There total 1 articles about 4-Pentylphenyl isocyanate 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:

bis(trichloromethyl) carbonate (32315-10-9) + 4-pentylaniline (33228-44-3) → 4-pentyl-phenyl isocyanate (121503-84-2)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.3390/molecules19043851

Reference yield:

isoniazid (54-85-3,7640-37-1) + 4-pentyl-phenyl isocyanate (121503-84-2) → 2-isonicotinoyl-N-(4-pentylphenyl)hydrazinecarboxamide

Guidance literature:

In dichloromethane; at 20 ℃; for 0.5h;

DOI:10.3390/molecules19043851

Reference yield:

C15H21N3O3 + 4-pentyl-phenyl isocyanate (121503-84-2) → IMB-18 (1320214-03-6)

Guidance literature:

DOI:10.1016/j.bmcl.2011.05.130

upstream raw materials:

bis(trichloromethyl) carbonate

4-pentylaniline

Downstream raw materials:

IMB-18

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