4-Methylbenzoyl isocyanate

Base Information

• Chemical Name: 4-Methylbenzoyl isocyanate
• CAS No.: 5843-46-9
• Molecular Formula: C9H7NO2
• Molecular Weight: 161.16
• DSSTox Substance ID: DTXSID10462918
• Nikkaji Number: J683.331D
• Mol file: 5843-46-9.mol

Synonyms:4-methylbenzoyl isocyanate;5843-46-9;4-METHYL-BENZOYL ISOCYANATE;Benzoyl isocyanate, 4-methyl-;4-Methylbenzoylisocyanat;4-methylbenzoylisocyanate;SCHEMBL811028;DTXSID10462918;AKOS000160593;EN300-82406

Chemical Property of 4-Methylbenzoyl isocyanate

Chemical Property:

• PSA: 46.50000
• LogP: 1.47100
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 161.047678466
• Heavy Atom Count: 12
• Complexity: 211

Purity/Quality:

99% ^*data from raw suppliers

4-METHYL BENZOYL ISOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Methylbenzoyl isocyanate

There total 6 articles about 4-Methylbenzoyl 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: 88.0%

sodium isocyanate (917-61-3) + 4-methyl-benzoyl chloride (874-60-2) → 4-methylbenzoyl isocyanate (5843-46-9)

Guidance literature:

With tin(IV) chloride; toluene-4-sulfonic acid; In toluene; at 50 - 60 ℃; for 9h;

Reference yield: 80.0%

1,1-Dimethyl-3,3-bis-(4-methyl-benzoyl)-urea (104825-41-4) → 4-methylbenzoyl isocyanate (5843-46-9) + N,N-dimethyl-4-toluamide (14062-78-3)

Guidance literature:

at 265 - 280 ℃; under 1.4 Torr;

Reference yield:

oxalyl dichloride (79-37-8) + para-methylbenzamide (619-55-6) → 4-methylbenzoyl isocyanate (5843-46-9)

Guidance literature:

In 1,2-dichloro-ethane;

DOI:10.1021/jo01023a501

upstream raw materials:

oxalyl dichloride

para-methylbenzamide

sodium isocyanate

4-methyl-benzoyl chloride

Downstream raw materials:

3-ethyl-2-phenyl-6-p-tolyl-2,3-dihydro-[1,3,5]oxadiazin-4-one

(4-methyl-benzoyl)-peroxocarbamic acid

N,N'-carbonylbis(4-methylbenzamide)

2-[5-bromo-2-(4-methylbenzoylimino)benzo[d]thiazol-3(2H)-yl]butanoic acid