3,4,5-Trimethoxybenzyl isocyanate

Base Information

• Chemical Name: 3,4,5-Trimethoxybenzyl isocyanate
• CAS No.: 351003-01-5
• Molecular Formula: C₁₁H₁₃NO₄
• Molecular Weight: 223.229
• Hs Code.: 2929109000
• European Community (EC) Number: 623-988-0
• DSSTox Substance ID: DTXSID20409293
• Mol file: 351003-01-5.mol

Synonyms:3,4,5-Trimethoxybenzyl isocyanate;351003-01-5;5-(isocyanatomethyl)-1,2,3-trimethoxybenzene;SCHEMBL1848617;DTXSID20409293;CBXFFUMFHYJVAW-UHFFFAOYSA-N;3 4 5-Trimethoxybenzyl isocyanate 97;3,4,5-Trimethoxybenzyl isocyanate, 97%;EN300-321613;J-019904

Chemical Property of 3,4,5-Trimethoxybenzyl isocyanate

Chemical Property:

• Vapor Pressure: 0.000485mmHg at 25°C
• Melting Point: 84-88 °C(lit.)
• Refractive Index: 1.493
• Boiling Point: 313.8°C at 760 mmHg
• Flash Point: 136.3°C
• PSA: 57.12000
• Density: 1.11g/cm³
• LogP: 1.54820
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 223.08445790
• Heavy Atom Count: 16
• Complexity: 238

Purity/Quality:

99%min ^*data from raw suppliers

5-(isocyanatomethyl)-1,2,3-trimethoxybenzene ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CN=C=O

Technology Process of 3,4,5-Trimethoxybenzyl isocyanate

There total 1 articles about 3,4,5-Trimethoxybenzyl 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:

3,4,5-trimethoxyphenyl acetic acid (951-82-6) → 5-(isocyanatomethyl)-1,2,3-trimethoxybenzene (351003-01-5)

Guidance literature:

With diphenyl-phosphinic acid; triethylamine; In 1,2-dichloro-ethane; for 4h; Heating;

DOI:10.1016/j.tet.2007.04.003

Reference yield: 56.0%

5-(isocyanatomethyl)-1,2,3-trimethoxybenzene (351003-01-5) + 5-(pyren-1-yl)penta-2,4-diyn-1-ol → 5-(pyren-1-yl)penta-2,4-diynyl N-[(3,4,5-trimethoxyphenyl)methyl]carbamate

Guidance literature:

With dibutyltin dilaurate; In tetrahydrofuran; at 20 ℃;

DOI:10.1021/acs.cgd.0c00438

Reference yield: 45.0%

5-(isocyanatomethyl)-1,2,3-trimethoxybenzene (351003-01-5) + 5-diazoimidazole-4-carboxamide (7008-85-7) → 4-oxo-3-(3,4,5-trimethoxybenzyl)-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (1161825-80-4)

Guidance literature:

In dimethyl sulfoxide; at 25 ℃; Inert atmosphere;

DOI:10.1039/c7md00554g

upstream raw materials:

3,4,5-trimethoxyphenyl acetic acid

Downstream raw materials:

4-oxo-3-(3,4,5-trimethoxybenzyl)-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

Refernces