2-Fluoro-4-isocyanato-1-methylbenzene

Base Information

• Chemical Name: 2-Fluoro-4-isocyanato-1-methylbenzene
• CAS No.: 102561-42-2
• Molecular Formula: C8H6 F N O
• Molecular Weight: 151.14
• Hs Code.: 2929109000
• European Community (EC) Number: 624-795-4
• DSSTox Substance ID: DTXSID101298356
• Mol file: 102561-42-2.mol

Synonyms:2-fluoro-4-isocyanato-1-methylbenzene;102561-42-2;3-Fluoro-4-methylphenyl isocyanate;3-fluoro-4-methylphenylisocyanate;SCHEMBL420468;FWRCOINKYLERQL-UHFFFAOYSA-N;DTXSID101298356;MFCD00037071;STK502564;2-fluoro-4isocyanato-1-methylbenzene;AKOS000184634;1-fluoro-5-isocyanato-2-methyl-benzene;PS-10287;3-Fluoro-4-methylphenyl isocyanate, 98%;BB 0262822;FT-0615697;EN300-146755;J-000719

Chemical Property of 2-Fluoro-4-isocyanato-1-methylbenzene

Chemical Property:

• Vapor Pressure: 0.212mmHg at 25°C
• Refractive Index: n20/D 1.516(lit.)
• Boiling Point: 206°Cat760mmHg
• Flash Point: 75.1°C
• PSA: 29.43000
• Density: 1.1g/cm³
• LogP: 2.10140
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 151.043341977
• Heavy Atom Count: 11
• Complexity: 177

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Fluoro-4-isocyanato-1-methylbenzene ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)N=C=O)F
• Uses: 3-Fluoro-4-methylphenyl isocyanate may be used in the synthesis of 3-fluoro analogue of 5-(acetamido-methyl)oxazolidinones.

Technology Process of 2-Fluoro-4-isocyanato-1-methylbenzene

There total 4 articles about 2-Fluoro-4-isocyanato-1-methylbenzene 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: 59.0%

phosgene (75-44-5) + C10H16FNSi → 3-fluoro-4-methylphenyl isocyanate (102561-42-2)

Guidance literature:

In toluene; at 15 - 20 ℃; for 1h;

DOI:10.1134/S1070363206010208

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + 3-fluoro-4-methyl-phenylamine (452-77-7) → 3-fluoro-4-methylphenyl isocyanate (102561-42-2)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃;

DOI:10.1016/j.ejmech.2020.112589

Reference yield:

3-fluoro-4-methyl-phenylamine (452-77-7) → 3-fluoro-4-methylphenyl isocyanate (102561-42-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 98 percent / H₂SO₄ / 1 h / 170 - 175 °C

2: 59 percent / toluene / 1 h / 15 - 20 °C

With sulfuric acid; In toluene;

DOI:10.1134/S1070363206010208

upstream raw materials:

phosgene

3-fluoro-4-methyl-phenylamine

bis(trichloromethyl) carbonate