2,5-DIMETHYLPHENYL ISOCYANATE

Base Information

• Chemical Name: 2,5-DIMETHYLPHENYL ISOCYANATE
• CAS No.: 40397-98-6
• Molecular Formula: C9H9NO
• Molecular Weight: 147.177
• Hs Code.: 2929109000
• European Community (EC) Number: 627-607-9
• NSC Number: 152098
• UNII: 4UPG772T8K
• DSSTox Substance ID: DTXSID1068227
• Nikkaji Number: J410.659H
• Wikidata: Q27127075
• Metabolomics Workbench ID: 60977
• Mol file: 40397-98-6.mol

Synonyms:2,5-dimethyl-phenyl isocyanate;2-isocyanato-1,4-dimethylbenzene;2,6-dimethylphenylisocyanate;2,4-DINITRO-1,3-BENZENE DIOL;2-isocyanato-1,4-dimethyl-benzene;2,5-dimethylbenzenisocyanate;

Chemical Property of 2,5-DIMETHYLPHENYL ISOCYANATE

Chemical Property:

• Appearance/Colour: clear colorless to slightly yellow liquid
• Vapor Pressure: 0.0914mmHg at 25°C
• Refractive Index: n20/D 1.532(lit.)
• Boiling Point: 210 °C(lit.)
• Flash Point: 195 °F
• PSA: 29.43000
• Density: 1.043 g/mL at 25 °C(lit.)
• LogP: 2.27070
• Storage Temp.: Refrigerator (+4°C)
• Sensitive.: Moisture Sensitive
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 147.068413911
• Heavy Atom Count: 11
• Complexity: 172

Purity/Quality:

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

2,5-Dimethylphenyl isocyanate ^*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

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2,5-DIMETHYLPHENYL ISOCYANATE

There total 3 articles about 2,5-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:

sodium isocyanate (917-61-3) + 2,5-dimethylphenyl trifluoromethanesulfonate (79644-40-9) → 2,5-dimethylphenyl isocyanate (40397-98-6)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; t-BuBrettPhos; Tris(3,6-dioxaheptyl)amine; In toluene; at 110 ℃; for 16h; Inert atmosphere;

DOI:10.1021/ol400369n

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + 2,5-Dimethylaniline (95-78-3) → 2,5-dimethylphenyl isocyanate (40397-98-6)

Guidance literature:

In dichloromethane; at 15 ℃; Reflux;

Reference yield:

phosgene (75-44-5) + 2,5-dimethylaniline hydrochloride (51786-53-9) → 2,5-dimethylphenyl isocyanate (40397-98-6)

Guidance literature:

In toluene; at 100 ℃; for 6h;

DOI:10.1021/jm010080x

upstream raw materials:

phosgene

2,5-dimethylaniline hydrochloride

bis(trichloromethyl) carbonate

2,5-Dimethylaniline

Downstream raw materials:

1-(2,5-Dimethyl-phenyl)-3-(1-methyl-1-p-tolyl-ethyl)-urea

ethyl 2-{[(2,5-dimethylphenyl)carbamoyl]oxy}acetate

1-(2,5-Dimethyl-phenyl)-3-(1-methyl-1-o-tolyl-ethyl)-urea

1-(2,5-Dimethyl-phenyl)-3-(1-methyl-1-m-tolyl-ethyl)-urea

Refernces

• 1、 Zhao, Yan-Fang,Liu, Zi-Jian,Zhai, Xin,Ge, Dan-Dan,Huang, Qiang,Gong, Ping. "Synthesis and in vitro antitumor activity of novel diaryl urea derivatives". . p. 386 - 388. Retrieved 2013/07/19.
• 2、 Usharani,Bhujanga Rao,Reddy,Dubey. "Synthesis of aryl urea derivatives from aryl amines and aryl isocyanates". experimental part. p. 1802 - 1806. Retrieved 2011/12/22.