2,4,6-Trimethyl-1,3-phenylene diisocyanate

Base Information

• Chemical Name: 2,4,6-Trimethyl-1,3-phenylene diisocyanate
• CAS No.: 16959-10-7
• Molecular Formula: C11H10 N2 O2
• Molecular Weight: 202.213
• Hs Code.: 29291000
• European Community (EC) Number: 629-095-2
• DSSTox Substance ID: DTXSID50369891
• Nikkaji Number: J1.143.045G
• Mol file: 16959-10-7.mol

Synonyms:2,4-diisocyanato-1,3,5-trimethylbenzene;2,4,6-Trimethyl-1,3-phenylene diisocyanate;16959-10-7;SCHEMBL441816;DTXSID50369891;2,4,6-trimethyl-1,3-phenylenediisocyanate;2,4,6-Trimethyl-1,3-phenylene diisocyanate,98%

Chemical Property of 2,4,6-Trimethyl-1,3-phenylene diisocyanate

Chemical Property:

• Melting Point: 57-60 °C(lit.)
• Refractive Index: 1.5300 (estimate)
• Boiling Point: 102 °C0.4 mm Hg(lit.)
• Flash Point: >230 °F
• PSA: 58.86000
• Density: 1.2107 (rough estimate)
• LogP: 2.54640
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 202.074227566
• Heavy Atom Count: 15
• Complexity: 287

Purity/Quality:

98%Min ^*data from raw suppliers

2,4,6-TRIMETHYL-1,3-PHENYLENE DIISOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1N=C=O)C)N=C=O)C

Technology Process of 2,4,6-Trimethyl-1,3-phenylene diisocyanate

There total 4 articles about 2,4,6-Trimethyl-1,3-phenylene diisocyanate 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: 84.0%

di-tert-butyl dicarbonate (24424-99-5) + 2,4,6-trimethyl-1,3-benzenediamine (3102-70-3) → 2,4,6-Trimethylbenzol-1,3-diyldiisocyanat (16959-10-7)

Guidance literature:

With dmap; In acetonitrile; at 25 ℃; for 0.166667h;

Reference yield: 65.0%

carbon dioxide (124-38-9,18923-20-1) + 2,4,6-trimethyl-1,3-benzenediamine (3102-70-3) → 2,4,6-Trimethylbenzol-1,3-diyldiisocyanat (16959-10-7)

Guidance literature:

With tributylphosphine; di-isopropyl azodicarboxylate; In dichloromethane; at -78 - 20 ℃; under 760 Torr;

DOI:10.1021/jo982362j

Reference yield: 12.0%

carbon monoxide (201230-82-2) + 2,4-dinitromesitylene (608-50-4) → 2,4,6-Trimethylbenzol-1,3-diyldiisocyanat (16959-10-7) + 2-Isocyanato-1,3,5-trimethyl-4-nitro-benzene (73520-81-7)

Guidance literature:

With palladium(IV) oxide; MoO₃+Fe₂O₃ on Al₂O₃; In 1,2-dichloro-benzene; at 210 ℃; under 228000 Torr;

DOI:10.1007/BF00951891

upstream raw materials:

carbon monoxide

2,4-dinitromesitylene

di-tert-butyl dicarbonate

2,4,6-trimethyl-1,3-benzenediamine