2-Bromo-4,6-dimethylphenyl isocyanate

Base Information

• Chemical Name: 2-Bromo-4,6-dimethylphenyl isocyanate
• CAS No.: 78831-81-9
• Molecular Formula: C9H8 Br N O
• Molecular Weight: 226.073
• Hs Code.: 2929109000
• DSSTox Substance ID: DTXSID40402761
• Mol file: 78831-81-9.mol

Synonyms:2-Bromo-4,6-dimethylphenyl isocyanate;78831-81-9;1-bromo-2-isocyanato-3,5-dimethylbenzene;SCHEMBL3012246;DTXSID40402761;2-BROMO-4 6-DIMETHYLPHENYL ISOCYANATE;2-Bromo-4,6-dimethylphenyl isocyanate, 96%;A839507

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

Chemical Property:

• Vapor Pressure: 0.00255mmHg at 25°C
• Refractive Index: n20/D 1.5750(lit.)
• Boiling Point: 261-262 °C(lit.)
• Flash Point: >230 °F
• PSA: 29.43000
• Density: 1.39g/cm³
• LogP: 3.03320
• 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: 201

Purity/Quality:

98%Min ^*data from raw suppliers

2-BROMO-4,6-DIMETHYLPHENYL ISOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1)Br)N=C=O)C

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

There total 1 articles about 2-Bromo-4,6-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: 50.0%

carbon monoxide (201230-82-2) + 6-bromo-2,4-dimethyl-1-nitrobenzene (78831-77-3) → 1-bromo-2-isocyanato-3,5-dimethylbenzene (78831-81-9)

Guidance literature:

bis(tetrahydrofurane)oxovanadium(IV) dichloride; (Bu4N); In 1,2-dichloro-benzene; at 120 ℃; under 750.06 Torr; Rate constant;

Reference yield: 95.0%

N-butyl-1-(4-fluorophenyl)-5-methylhex-1-yn-3-amine + 1-bromo-2-isocyanato-3,5-dimethylbenzene (78831-81-9) → 3-(2-bromo-4,6-dimethylphenyl)-1-butyl-1-(1-(4-fluorophenyl)-5-methylhex-1-yn-3-yl)urea

Guidance literature:

In dichloromethane; at 20 ℃; for 0.5h; Sealed tube;

DOI:10.1016/j.tet.2017.09.034

Reference yield: 84.0%

N-benzyl-5-methyl-1-(4-(trifluoromethyl)phenyl)hex-1-yn-3-amine + 1-bromo-2-isocyanato-3,5-dimethylbenzene (78831-81-9) → 1-benzyl-3-(2-bromo-4,6-dimethylphenyl)-1-(5-methyl-1-(4-(trifluoromethyl)phenyl)hex-1-yn-3-yl)urea

Guidance literature:

In dichloromethane; at 20 ℃; for 0.5h; Sealed tube;

DOI:10.1016/j.tet.2017.09.034

upstream raw materials:

carbon monoxide

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

Downstream raw materials:

C₂₉H₃₃BrN₄O₂

(4R,5R,6S)-3-(2-bromo-4,6-dimethylphenyl-)-4-hydroxy-6-isobutyl-1,3-diazabicyclo[3.1.0]hexan-2-one

Refernces