3-Isopropenyl-alpha,alpha-dimethylbenzyl isocyanate

Base Information

• Chemical Name: 3-Isopropenyl-alpha,alpha-dimethylbenzyl isocyanate
• CAS No.: 2094-99-7
• Deprecated CAS: 138273-17-3,153929-64-7,163620-50-6,163620-50-6
• Molecular Formula: C13H15 N O
• Molecular Weight: 201.268
• Hs Code.: 2929109000
• European Community (EC) Number: 402-440-2,606-676-9
• UNII: RY29G3V80M
• DSSTox Substance ID: DTXSID9044871
• Nikkaji Number: J157.799I
• Wikidata: Q27288340
• ChEMBL ID: CHEMBL3184458
• Mol file: 2094-99-7.mol

Synonyms:3-isopropenyl-alpha,alpha-dimethylbenzyl isocyanate;3-TMI;isocyanic acid meta-isopropenyl-alpha,alpha-dimethylbenzyl ester

Chemical Property of 3-Isopropenyl-alpha,alpha-dimethylbenzyl isocyanate

Chemical Property:

• Vapor Pressure: 0.00723mmHg at 25°C
• Refractive Index: n20/D 1.53(lit.)
• Boiling Point: 325.5°Cat760mmHg
• Flash Point: 133.3°C
• PSA: 29.43000
• Density: 0.94g/cm³
• LogP: 3.29060
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 201.115364102
• Heavy Atom Count: 15
• Complexity: 287

Purity/Quality:

99.9% ^*data from raw suppliers

3-Isopropenyl-α,α-dimethylbenzyl Isocyanate >95.0%(GC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T+,N
• Statements: 26-34-42/43-48/20-50/53
• Safety Statements: 7-15-28-36/37/39-38-45-60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=C)C1=CC(=CC=C1)C(C)(C)N=C=O
• Uses: m-TMI can be used as a tetrafunctional isocyanate which can further be used in the development of polymer electrolyte. It can be used as a coupling agent in the preparation of jute reinforced polypropylene.

Technology Process of 3-Isopropenyl-alpha,alpha-dimethylbenzyl isocyanate

There total 6 articles about 3-Isopropenyl-alpha,alpha-dimethylbenzyl 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:

stannous octoate + 4-methoxy-phenol (150-76-5) → 1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene (2094-99-7)

Guidance literature:

Reference yield:

isocyanic acid (75-13-8) + 1,3-bis(1-methylethenyl)-benzene (3748-13-8) → 1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene (2094-99-7)

Guidance literature:

With monoammonium para-toluenesulfonate; In toluene;

DOI:10.1021/jo01024a033

Reference yield:

C18H28N2O + n-butyl isocyanide (111-36-4) → 1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene (2094-99-7) + C11H24N2O

Guidance literature:

In chloroform-d1; at 37 ℃; for 16h;

DOI:10.1021/ja5093437

upstream raw materials:

isocyanic acid

1,3-bis(1-methylethenyl)-benzene

4-methoxy-phenol

n-butyl isocyanide

Downstream raw materials:

N-(3-isopropenyl-α,α-dimethylbenzyl) [2-(3-isopropenylphenoxy) ethyl] carbamate

1-cyclohexyl-3-(2-(3-(prop-1-en-2-yl)phenyl)propan-2-yl)urea

trans-1-(4-hydroxy-cycIohexyl)-3-[1-(3-isopropenyl)-1-methyl-ethyl]-urea

Refernces

• 1、 -. "Associative monomers". . . Retrieved 2008/06/13.