2-Isopropyl-6-methylphenyl isocyanate

Base Information

• Chemical Name: 2-Isopropyl-6-methylphenyl isocyanate
• CAS No.: 102561-43-3
• Molecular Formula: C₁₁H₁₃NO
• Molecular Weight: 175.23
• Hs Code.: 2929109000
• European Community (EC) Number: 620-821-3
• DSSTox Substance ID: DTXSID20403933
• Mol file: 102561-43-3.mol

Synonyms:2-Isopropyl-6-methylphenyl isocyanate;102561-43-3;2-Isopropyl-6-methylphenylisocyanate;Benzene, 2-isocyanato-1-methyl-3-(1-methylethyl)-;2-isocyanato-1-methyl-3-propan-2-ylbenzene;2-isocyanato-1-methyl-3-(propan-2-yl)benzene;MFCD00019911;2-Isocyanato-1-isopropyl-3-methyl-benzene;2-ISOCYANATO-1-ISOPROPYL-3-METHYLBENZENE;SCHEMBL1149066;DTXSID20403933;PGHDAVZHFWFZJK-UHFFFAOYSA-N;AKOS017343899;2-Isopropyl-6-methylphenyl isocyanate, 97%;FT-0612712;EN300-146802;J-000720

Chemical Property of 2-Isopropyl-6-methylphenyl isocyanate

Chemical Property:

• Vapor Pressure: 0.0326mmHg at 25°C
• Refractive Index: n20/D 1.526(lit.)
• Boiling Point: 287.6°Cat760mmHg
• Flash Point: 131°C
• PSA: 29.43000
• Density: 0.99g/cm³
• LogP: 3.08570
• Sensitive.: Moisture Sensitive
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 175.099714038
• Heavy Atom Count: 13
• Complexity: 206

Purity/Quality:

98%Min ^*data from raw suppliers

2-Isopropyl-6-methylphenylIsocyanate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Isopropyl-6-methylphenyl isocyanate

There total 2 articles about 2-Isopropyl-6-methylphenyl 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: 82.0%

bis(trichloromethyl) carbonate (32315-10-9) + 2-isopropyl-6-methylaniline (5266-85-3) → 2-isopropyl-6-methylphenyl isocyanate (102561-43-3)

Guidance literature:

With triethylamine; In ethyl acetate; at 20 ℃; for 1.16667h; Cooling with ice;

DOI:10.1055/s-0037-1610140

Reference yield:

phosgene (75-44-5) + 2-isopropyl-6-methylaniline (5266-85-3) → 2-isopropyl-6-methylphenyl isocyanate (102561-43-3)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; toluene; at 0 - 20 ℃;

DOI:10.1016/j.bmc.2009.09.051

Reference yield: 96.0%

N-Methylisatoic anhydride (10328-92-4) + 2-isopropyl-6-methylphenyl isocyanate (102561-43-3) → 3-(2-isopropyl-6-methylphenyl)-1-methylquinazoline-2,4(1H,3H)-dione

Guidance literature:

With bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; C₂₂H₁₉NO; In tetrahydrofuran; at 60 ℃; for 4h; Glovebox; Sealed tube; Inert atmosphere;

DOI:10.1055/s-0037-1610140

upstream raw materials:

phosgene

2-isopropyl-6-methylaniline

bis(trichloromethyl) carbonate

Downstream raw materials:

1-[3-cyano-7-(diethylamino)-2H-chromen-2-ylidene]-3-(2-isopropyl-6-methylphenyl)urea