1-Isocyanato-2,4-dimethylbenzene

Base Information

• Chemical Name: 1-Isocyanato-2,4-dimethylbenzene
• CAS No.: 51163-29-2
• Molecular Formula: C9H9NO
• Molecular Weight: 147.177
• Hs Code.: 2929109000
• European Community (EC) Number: 625-967-1
• DSSTox Substance ID: DTXSID90409982
• Nikkaji Number: J410.667I
• Mol file: 51163-29-2.mol

Synonyms:1-isocyanato-2,4-dimethylbenzene;51163-29-2;2,4-Dimethylphenyl isocyanate;2,4-Dimethylphenylisocyanate;MFCD00013853;Benzene, 1-isocyanato-2,4-dimethyl-;SCHEMBL627870;DTXSID90409982;QUOBVYPFBJUOAJ-UHFFFAOYSA-N;1-isocyanato-2,4-dimethyl-benzene;2,4-Dimethylphenyl isocyanate, 98%;AKOS000188531;LS-02806;BB 0254651;FT-0610182;EN300-148309;A828471;F1945-0007

Chemical Property of 1-Isocyanato-2,4-dimethylbenzene

Chemical Property:

• Vapor Pressure: 0.121mmHg at 25°C
• Melting Point: 53-55 °C
• Refractive Index: n20/D 1.534(lit.)
• Boiling Point: 115oC (2 torr)
• Flash Point: 190 °F
• PSA: 29.43000
• Density: 1.041
• LogP: 2.27070
• Sensitive.: Moisture Sensitive
• Water Solubility.: Hydrolyzes in water.
• 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:

99% ^*data from raw suppliers

2,4-Dimethylphenylisocyanate 98% ^*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)N=C=O)C
• Uses: 2,4-Dimethylphenyl isocyanate is used as a pharmaceutical intermediate.

Technology Process of 1-Isocyanato-2,4-dimethylbenzene

There total 8 articles about 1-Isocyanato-2,4-dimethylbenzene 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: 80.57%

→ N-(2,4-dimethylphenyl)isocyanate (51163-29-2)

Guidance literature:

In 1,2-dichloro-ethane; at 0 - 20 ℃; Reflux;

Reference yield: 39.0%

2,4-dimethylnitrobenzene (89-87-2,156617-89-9,37551-97-6) + carbon monoxide (201230-82-2) → N-(2,4-dimethylphenyl)isocyanate (51163-29-2)

Guidance literature:

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

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + 2,4-Xylidine (95-68-1) → N-(2,4-dimethylphenyl)isocyanate (51163-29-2)

Guidance literature:

In dichloromethane; at 15 ℃; Reflux;

upstream raw materials:

1-(2,4-dimethylphenyl)urea

(2,4-dimethyl-phenyl)-carbamic acid ethyl ester

phosgene

2,4-Xylidine

Downstream raw materials:

(2,4-dimethyl-phenyl)-carbamic acid-(2-diethylamino-ethyl ester)

3-(2,4-dimethyl-phenyl)-6,8-dimethyl-1H-quinazoline-2,4-dione

1-(2,4-Dimethyl-phenyl)-3-(1-methyl-1-p-tolyl-ethyl)-urea

1-(2,4-Dimethyl-phenyl)-3-(1-methyl-1-o-tolyl-ethyl)-urea