beta-Hydroxy-4-nitrobenzenepropanenitrile

Base Information

• Chemical Name: beta-Hydroxy-4-nitrobenzenepropanenitrile
• CAS No.: 71312-64-6
• Molecular Formula: C9H8N2O3
• Molecular Weight: 192.174
• DSSTox Substance ID: DTXSID901345955
• Nikkaji Number: J414.215B
• Mol file: 71312-64-6.mol

Synonyms:beta-Hydroxy-4-nitrobenzenepropanenitrile;71312-64-6;3-hydroxy-3-(4-nitrophenyl)propanenitrile;DTXSID901345955;EN300-1848632

Chemical Property of beta-Hydroxy-4-nitrobenzenepropanenitrile

Chemical Property:

• PSA: 89.84000
• LogP: 2.06508
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 192.05349212
• Heavy Atom Count: 14
• Complexity: 245

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(CC#N)O)[N+](=O)[O-]

Technology Process of beta-Hydroxy-4-nitrobenzenepropanenitrile

There total 6 articles about beta-Hydroxy-4-nitrobenzenepropanenitrile 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: 94.0%

2-trimethylsilylacetonitrile (18293-53-3) + 4-nitrobenzaldehdye (555-16-8) → β-hydroxy-4-nitrobenzenepropanenitrile (71312-64-6)

Guidance literature:

2-trimethylsilylacetonitrile; 4-nitrobenzaldehdye; With 2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane 2,8,9-tris(1-methylethyl); In tetrahydrofuran; at 0 ℃; Inert atmosphere;

With hydrogenchloride; water; In tetrahydrofuran; at 0 ℃; for 1h; Inert atmosphere;

DOI:10.1021/jo900814t

Reference yield: 88.0%

4-nitrobenzaldehdye (555-16-8) + acetonitrile (75-05-8,26809-02-9) → β-hydroxy-4-nitrobenzenepropanenitrile (71312-64-6)

Guidance literature:

With [2,6-(ⁱPr₂PO)₂C₆H₃]NiCH₂CN; at 20 ℃; for 2h; Inert atmosphere;

DOI:10.1002/anie.201302613

Reference yield: 58.0%

4-nitrobenzaldehdye (555-16-8) + cyanomethyl bromide (590-17-0) → β-hydroxy-4-nitrobenzenepropanenitrile (71312-64-6)

Guidance literature:

With indium; chloro-trimethyl-silane; 0 deg C, 1 h -> room temperature, 1 h;

DOI:10.1246/bcsj.67.1126

upstream raw materials:

3-Trimethylsilyloxy-3-<4-nitro-phenyl>-propionitril

tri-n-butyl(cyanomethyl)stannane

4-nitrobenzaldehdye

acetonitrile

Downstream raw materials:

(4-Nitrobenzoyl)acetonitrile

(S)-3-hydroxy-3-(4'-nitrophenyl)propanenitrile

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