4-Isocyanatobenzoic acid

Base Information

• Chemical Name: 4-Isocyanatobenzoic acid
• CAS No.: 46112-47-4
• Molecular Formula: C8H5NO3
• Molecular Weight: 163.133
• DSSTox Substance ID: DTXSID80543167
• Mol file: 46112-47-4.mol

Synonyms:4-isocyanatobenzoic acid;46112-47-4;Benzoic acid, 4-isocyanato-;SCHEMBL1878165;DTXSID80543167;AKOS006230554;EN300-147466

Chemical Property of 4-Isocyanatobenzoic acid

Chemical Property:

• Boiling Point: 307.9±25.0 °C(Predicted)
• PSA: 66.73000
• Density: 1.26±0.1 g/cm3(Predicted)
• LogP: 1.35210
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 163.026943022
• Heavy Atom Count: 12
• Complexity: 212

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 4-Isocyanatobenzoic acid

There total 1 articles about 4-Isocyanatobenzoic acid 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:

4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) + 1,1'-carbonyldiimidazole (530-62-1) → 4-isocyanatobenzoic acid (46112-47-4)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1021/acs.jmedchem.7b00467

Reference yield: 90.0%

4-isocyanatobenzoic acid (46112-47-4) + (S)-3-(difluoromethyl)-N-(1-hydroxypropan-2-yl)-1-methyl-1H-pyrazole-4-carboxamide → (S)-4-(((2-(3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamido)propoxy)carbonyl)amino)benzoic acid

Guidance literature:

In tetrahydrofuran; at 20 ℃;

DOI:10.1016/j.ejmech.2016.10.017

Reference yield: 88.0%

4-isocyanatobenzoic acid (46112-47-4) + 2-(4-aminophenoxy)-2-methyl propionic acid (117011-70-8) → 4-(4-carboxyphenylureido)phenoxyisobutyric acid (121809-94-7)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran;

DOI:10.1021/jm00130a021

upstream raw materials:

4-amino-benzoic acid

1,1'-carbonyldiimidazole

Downstream raw materials:

4-(4-carboxyphenylureido)phenoxyisobutyric acid

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