4-Isocyanato-1-methyl-2-(trifluoromethyl)benzene

Base Information

• Chemical Name: 4-Isocyanato-1-methyl-2-(trifluoromethyl)benzene
• CAS No.: 51903-64-1
• Molecular Formula: C9H6F3NO
• Molecular Weight: 201.148
• Hs Code.: 29291090
• European Community (EC) Number: 622-315-8
• DSSTox Substance ID: DTXSID00392573
• Mol file: 51903-64-1.mol

Synonyms:51903-64-1;4-Methyl-3-(trifluoromethyl)phenylisocyanate;4-isocyanato-1-methyl-2-(trifluoromethyl)benzene;3-(Trifluoromethyl)-4-methylphenyl isocyanate;4-Methyl-3-(trifluoromethyl)phenyl isocyanate;4-methyl-3-trifluoromethylphenyl isocyanate;Benzene, 4-isocyanato-1-methyl-2-(trifluoromethyl)-;SCHEMBL1403637;DTXSID00392573;MFCD03427212;AKOS010078556;FT-0657229;4-Methyl-3-(Trifluoromethyl) Phenylisocyanate;A21666;EN300-272501;4-Isocyanato-1-methyl-2-trifluoromethyl-benzene;3-(TRIFLUOROMETHYL)-4-METHYLPHENYL ISOC&;3-(Trifluoromethyl)-4-methylphenyl isocyanate, 97%

Chemical Property of 4-Isocyanato-1-methyl-2-(trifluoromethyl)benzene

Chemical Property:

• Vapor Pressure: 0.423mmHg at 25°C
• Refractive Index: n20/D 1.4800(lit.)
• Boiling Point: 195.3 °C at 760 mmHg
• Flash Point: 82.2 °C
• PSA: 29.43000
• Density: 1.22 g/cm³
• LogP: 2.98110
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 201.04014830
• Heavy Atom Count: 14
• Complexity: 245

Purity/Quality:

97% ^*data from raw suppliers

4-Methyl-3-(trifluoromethyl)phenylisocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)N=C=O)C(F)(F)F
• Uses: 4-Methyl-3-(trifluoromethyl)phenylisocyanate

Technology Process of 4-Isocyanato-1-methyl-2-(trifluoromethyl)benzene

There total 1 articles about 4-Isocyanato-1-methyl-2-(trifluoromethyl)benzene 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:

bis(trichloromethyl) carbonate (32315-10-9) + 3-(trifluoromethyl)-4-methylaniline (65934-74-9) → 4-isocyanato-1-methyl-2-(trifluoromethyl)benzene (51903-64-1)

Guidance literature:

In toluene; at 80 ℃; for 0.5h;

Reference yield: 70.0%

4-isocyanato-1-methyl-2-(trifluoromethyl)benzene (51903-64-1) + N‐{5‐[(4‐aminophenyl)thio]‐1,3,4‐thiadiazol‐2‐yl}acetamide → N‐{5‐[(4‐{3‐[4‐methyl‐3‐(trifluoromethyl)phenyl]ureido}phenyl)thio]‐1,3,4‐thiadiazol‐2‐yl}acetamide

Guidance literature:

In dichloromethane; at 20 ℃; for 24h;

DOI:10.1002/ardp.202100397

Reference yield: 64.0%

4-isocyanato-1-methyl-2-(trifluoromethyl)benzene (51903-64-1) + C15H10ClF3N4O (1347008-93-8) → 1-(2-chloro-4-(2-(5-(trifluoromethyl)-1H-imidazol-2-yl)pyridin-4-yloxy)phenyl)-3-(4-methyl-3-(trifluoromethyl)phenyl)urea (1347008-73-4)

Guidance literature:

With triethylamine; In N,N-dimethyl-formamide; at 20 ℃; for 24h; Inert atmosphere;

DOI:10.1016/j.bmc.2012.05.051

upstream raw materials:

bis(trichloromethyl) carbonate

3-(trifluoromethyl)-4-methylaniline

Downstream raw materials:

1-(3-formylphenyl)-3-(4-methyl-3-trifluoromethylphenyl)urea

1-(4-methyl-3-trifluoromethyl-phenyl)-3-(3-{8-[(pyridin-4-yl-methyl)-amino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-urea

1-(2-chloro-4-(2-(5-(trifluoromethyl)-1H-imidazol-2-yl)pyridin-4-yloxy)phenyl)-3-(4-methyl-3-(trifluoromethyl)phenyl)urea