3-Isocyanatophenol

Base Information

• Chemical Name: 3-Isocyanatophenol
• CAS No.: 23159-70-8
• Molecular Formula: C7H5NO2
• Molecular Weight: 135.122
• DSSTox Substance ID: DTXSID40499934
• Nikkaji Number: J2.190.988B
• Mol file: 23159-70-8.mol

Synonyms:3-isocyanatophenol;23159-70-8;Phenol, 3-isocyanato-;SCHEMBL9460699;DTXSID40499934;BVOIFIHUIVLWMZ-UHFFFAOYSA-N

Chemical Property of 3-Isocyanatophenol

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 135.032028402
• Heavy Atom Count: 10
• Complexity: 152

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Isocyanatophenol

There total 3 articles about 3-Isocyanatophenol 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:

3-Carboxyphenol (99-06-9) → 3-Hydroxyphenylisocyanat (23159-70-8)

Guidance literature:

3-Carboxyphenol; With diphenylphosphoranyl azide; triethylamine; In 1,4-dioxane; at 20 ℃; for 1h;

In 1,4-dioxane; at 100 ℃; for 2h;

DOI:10.1016/j.ejmech.2020.112100

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + m-Hydroxyaniline (591-27-5) → 3-Hydroxyphenylisocyanat (23159-70-8)

Guidance literature:

In toluene; for 4h; Reflux;

DOI:10.1016/j.bmc.2013.01.068

Reference yield:

→ 3-Hydroxyphenylisocyanat (23159-70-8)

Guidance literature:

aus m-Aminophenol III, 1.) COCl2, 2.) Δ;

upstream raw materials:

bis(trichloromethyl) carbonate

m-Hydroxyaniline

3-Carboxyphenol

Downstream raw materials:

(3-Hydroxy-phenyl)-carbamic acid 5-chloro-2-(2,4-dichloro-phenoxy)-phenyl ester

N-(3-hydroxyphenyl)-N'-[4-(4,4,5,5-tetramethyl-[1,3,2]-dioxaborolan-2-yl)phenyl]urea

C₁₇H₁₉Cl₂N₃O₂

C₁₃H₁₉N₃O₄

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