4-Bromo-2,6-dimethylphenyl isocyanate

Base Information

• Chemical Name: 4-Bromo-2,6-dimethylphenyl isocyanate
• CAS No.: 77159-76-3
• Molecular Formula: C9H8BrNO
• Molecular Weight: 226.07
• Hs Code.: 2929109000
• European Community (EC) Number: 622-270-4
• DSSTox Substance ID: DTXSID30403222
• Mol file: 77159-76-3.mol

Synonyms:4-Bromo-2,6-dimethylphenyl isocyanate;77159-76-3;5-bromo-2-isocyanato-1,3-dimethylbenzene;4-bromo-2,6-dimethylphenylisocyanate;SCHEMBL1457513;DTXSID30403222;TQP0291;XGBDVSJAHTYSBK-UHFFFAOYSA-N;CDA15976;MFCD00037040;AKOS009157106;AS-65635;5-Bromo-2-isocyanato-1,3-dimethyl-benzene;FT-0617746;4-Bromo-2,6-dimethylphenyl isocyanate, 98%;5-bromanyl-2-isocyanato-1,3-dimethyl-benzene;EN300-270976;A838984

Chemical Property of 4-Bromo-2,6-dimethylphenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.00376mmHg at 25°C
• Melting Point: 62-64 °C (lit.)
• Refractive Index: 1.563
• Boiling Point: 280.5 °C at 760 mmHg
• Flash Point: 123.5 °C
• PSA: 29.43000
• Density: 1.39 g/cm³
• LogP: 3.03320
• Sensitive.: Moisture Sensitive
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 224.97893
• Heavy Atom Count: 12
• Complexity: 189

Purity/Quality:

98%Min ^*data from raw suppliers

4-Bromo-2,6-dimethylphenyl isocyanate 98% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1N=C=O)C)Br
• Uses: 4-Bromo-2,6-dimethylphenyl Isocyanate is an organic synthesis building block and a pharmaceutical intermediate.

Technology Process of 4-Bromo-2,6-dimethylphenyl isocyanate

There total 1 articles about 4-Bromo-2,6-dimethylphenyl 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: 76.0%

carbon monoxide (201230-82-2) + 4-bromo-2,6-dimethyl-1-nitrobenzene (76435-22-8) → 2,6-Dimethyl-4-bromphenylisocyanat (77159-76-3)

Guidance literature:

Vanadium (III) chloride-(tris-tetrahydrofuran); (Bu4N); In various solvent(s); at 120 ℃; for 0.333333h;

Reference yield:

methyl N-{[3-amino-4'-(methyloxy)-4-biphenylyl]carbonyl}-O-(1,1-dimethylethyl)-L-threoninate (887243-99-4) + 2,6-Dimethyl-4-bromphenylisocyanat (77159-76-3) → methyl N-{[3-({[(4-bromo-2,6-dimethylphenyl)amino]carbonyl}amino)-4'-(methyloxy)-4-biphenylyl]carbonyl}-O-(1,1-dimethylethyl)-L-threoninate (887244-29-3)

Guidance literature:

With pyridine; at 20 ℃;

Reference yield:

ethyl 3-amino-4,4,4-trifluorocrotonate (141860-78-8) + 2,6-Dimethyl-4-bromphenylisocyanat (77159-76-3) → 3-(4-bromo-2,6-dimethylphenyl)-6-trifluoromethyluracil

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; at 20 - 80 ℃; for 3h;

DOI:10.1002/(SICI)1526-4998(200001)56:1<65::AID-PS90>3.0.CO;2-S

upstream raw materials:

carbon monoxide

4-bromo-2,6-dimethyl-1-nitrobenzene

Downstream raw materials:

methyl N-{[3-({[(4-bromo-2,6-dimethylphenyl)amino]carbonyl}amino)-4'-(methyloxy)-4-biphenylyl]carbonyl}-O-(1,1-dimethylethyl)-L-threoninate

Refernces