4-Methylbenzyl isocyanate

Base Information

• Chemical Name: 4-Methylbenzyl isocyanate
• CAS No.: 56651-57-1
• Molecular Formula: C9H9NO
• Molecular Weight: 147.177
• Hs Code.: 29291090
• European Community (EC) Number: 626-489-6
• DSSTox Substance ID: DTXSID00369886
• Nikkaji Number: J449.894A
• Mol file: 56651-57-1.mol

Synonyms:4-Methylbenzyl isocyanate;56651-57-1;1-(isocyanatomethyl)-4-methylbenzene;4-methylbenzylisocyanate;MFCD00673060;Benzene, 1-(isocyanatomethyl)-4-methyl-;4-methylbenzyl-isocyanate;SCHEMBL436823;4-Methylbenzyl isocyanate, 97%;DTXSID00369886;1-isocyanatomethyl-4-methyl-benzene;GEO-01779;STK504603;AKOS005171698;Benzene, 1-isocyanatomethyl-4-methyl-;LS-02809;BB 0254653;FT-0619070;EN300-270980;A831134;W-200438

Chemical Property of 4-Methylbenzyl isocyanate

Chemical Property:

• Appearance/Colour: clear colorless to yellow liquid
• Vapor Pressure: 0.11mmHg at 25°C
• Refractive Index: n20/D 1.522(lit.)
• Boiling Point: 221 °C at 760 mmHg
• Flash Point: 64.6 °C
• PSA: 29.43000
• Density: 0.98 g/cm³
• LogP: 1.83080
• Storage Temp.: 2-8°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 147.068413911
• Heavy Atom Count: 11
• Complexity: 153

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-(Isocyanatomethyl)-4-methylbenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)CN=C=O
• Uses: 1-(isocyanatomethyl)-4-methylbenzene is a useful reactant for organic synthesis and reactions.

Technology Process of 4-Methylbenzyl isocyanate

There total 9 articles about 4-Methylbenzyl 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: 100.0%

1,1'-carbonyldiimidazole (530-62-1) + para-methylbenzylamine (104-84-7) → 4-tolylmethyl isocyanate (56651-57-1)

Guidance literature:

In tetrahydrofuran; at 70 ℃; Product distribution / selectivity;

Reference yield: 69.0%

4-methylphenylacetyl chloride (35675-44-6) → 4-tolylmethyl isocyanate (56651-57-1)

Guidance literature:

With trimethylsilylazide; In toluene; for 5h; Heating;

Reference yield: 40.8%

phosgene (75-44-5) + N-(4-methylbenzyl)trimethylsilylamine → C9H9NO + 4-tolylmethyl isocyanate (56651-57-1)

Guidance literature:

In toluene; at 0 ℃; Title compound not separated from byproducts.;

DOI:10.1134/S1070363206030182

upstream raw materials:

chloromethyl isocyanate

toluene

4-methylphenylacetyl chloride

4-tolylacetic acid

Downstream raw materials:

5-amino-4-cyano-2-hydroxy-1-(4-methylbenzyl)imidazole

1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-(p-tolylmethyl)urea

1-(4-methylbenzyl)-3-(2,3-dihydro-2-oxo-1H-benzo[d]imidazol-4-yl)urea

methyl N-(4-methylbenzyl)carbamate

Refernces

• 1、 -. "NOVEL CYCLICSULFONIMIDOYLPURINONE COMPOUNDS AND DERIVATIVES FOR THE TREATMENT AND PROPHYLAXIS OF VIRUS INFECTION". Page/Page column 19. . Retrieved 2018/05/24.
• 2、 Giacomini, Daria,Martelli, Giulia,Piccichè, Miriam,Calaresu, Enrico,Cocuzza, Clementina Elvezia,Musumeci, Rosario. "Design and Synthesis of 4-Alkylidene-β-lactams: Benzyl- and Phenethyl-carbamates as Key Fragments to Switch on Antibacterial Activity". . p. 1525 - 1533. Retrieved 2017/09/25.