4-Isocyanatobenzaldehyde

Base Information

• Chemical Name: 4-Isocyanatobenzaldehyde
• CAS No.: 111616-43-4
• Molecular Formula: C8H5 N O2
• Molecular Weight: 147.133
• DSSTox Substance ID: DTXSID90561473
• Mol file: 111616-43-4.mol

Synonyms:4-Isocyanatobenzaldehyde;111616-43-4;Benzaldehyde,4-isocyanato-;Benzaldehyde, 4-isocyanato- (9CI);4-ISOCYANATO-BENZALDEHYDE;SCHEMBL3384405;DTXSID90561473;AB74254

Chemical Property of 4-Isocyanatobenzaldehyde

Chemical Property:

• PSA: 46.50000
• LogP: 1.46640
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 147.032028402
• Heavy Atom Count: 11
• Complexity: 177

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=O)N=C=O

Technology Process of 4-Isocyanatobenzaldehyde

There total 5 articles about 4-Isocyanatobenzaldehyde 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: 100.0%

4-Carboxybenzaldehyde (619-66-9) → 4-formylphenyl isocyanate (111616-43-4)

Guidance literature:

With diphenylphosphoranyl azide; triethylamine; In dichloromethane; for 6h; Heating;

DOI:10.1021/jo990732d

Reference yield: 72.0%

phosgene (75-44-5) + 4-aminobenzaldehyde (556-18-3,28107-09-7) → 4-formylphenyl isocyanate (111616-43-4)

Guidance literature:

In ethyl acetate; toluene; a) r.t., 0.5 h, b) reflux 4 h;

DOI:10.1021/jm00130a021

Reference yield:

4-formylbenzoyl azide → 4-formylphenyl isocyanate (111616-43-4)

Guidance literature:

In toluene; at 100 ℃; for 1h;

DOI:10.1039/c2ob25363a

upstream raw materials:

phosgene

4-aminobenzaldehyde

4-Carboxybenzaldehyde

4-formylbenzoyl chloride

Downstream raw materials:

4-(4-carboxaldehydophenylureido)phenoxyisobutyric acid

N-tert-butyl-N'-(p-formylphenyl)urea, tert-butylimine

4-[({[(2S)-1'-{2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-yl]oxy}acetyl)(methyl)amino]butyl(4-formylphenyl)carbamate

4-aminobenzaldehyde

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