2-(3-Chloro-2-hydroxypropoxy)benzonitrile

Base Information

• Chemical Name: 2-(3-Chloro-2-hydroxypropoxy)benzonitrile
• CAS No.: 42864-99-3
• Molecular Formula: C10H10 Cl N O2
• Molecular Weight: 211.648
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID80603957
• Nikkaji Number: J2.381.156A
• Mol file: 42864-99-3.mol

Synonyms:42864-99-3;2-(3-CHLORO-2-HYDROXYPROPOXY)BENZONITRILE;2-(3-CHLORO-2-HYDROXY-PROPOXY)-BENZONITRILE;DTXSID80603957

Chemical Property of 2-(3-Chloro-2-hydroxypropoxy)benzonitrile

Chemical Property:

• PSA: 53.25000
• LogP: 1.53678
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 211.0400063
• Heavy Atom Count: 14
• Complexity: 213

Purity/Quality:

99% ^*data from raw suppliers

2-(3-CHLORO-2-HYDROXY-PROPOXY)BENZONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 2-(3-Chloro-2-hydroxypropoxy)benzonitrile

There total 4 articles about 2-(3-Chloro-2-hydroxypropoxy)benzonitrile 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: 82.0%

1,2-epoxy-3-(2-cyanophenyl)propane (38465-16-6) → (RS)-1-chloro-3-(2-cyanophenoxy)propan-2-ol (42864-99-3)

Guidance literature:

With acetic acid; lithium chloride; In tetrahydrofuran; at 20 ℃; for 12h;

DOI:10.1055/s-0033-1340465

Reference yield: 82.0%

(RS)-1-chloro-3-(2-cyanophenoxy)propan-2-yl acetate → (RS)-1-chloro-3-(2-cyanophenoxy)propan-2-ol (42864-99-3)

Guidance literature:

With potassium carbonate; In methanol; water; at 20 ℃; for 2h;

DOI:10.1055/s-0033-1340465

Reference yield: 20.0%

salicylonitrile (611-20-1) + epichlorohydrin (106-89-8,24969-06-0,13403-37-7) → (RS)-1-chloro-3-(2-cyanophenoxy)propan-2-ol (42864-99-3) + 1,2-epoxy-3-(2-cyanophenyl)propane (38465-16-6)

Guidance literature:

With sodium hydroxide; tetrabutylammomium bromide; potassium carbonate; at 106 ℃; for 0.283333h;

DOI:10.1016/j.tet.2006.08.067

upstream raw materials:

salicylonitrile

epichlorohydrin

1,2-epoxy-3-(2-cyanophenyl)propane

Downstream raw materials:

1,2-epoxy-3-(2-cyanophenyl)propane

bucindolol

2-[2-hydroxy-3-[[2-(2-methyl-1H-indol-3-yl)-1,1-dimethylethyl]amino]propoxy]benzonitrile

2-[2-hydroxy-3-[[2-(5-methoxy-1H-indol-3-yl)-1,1-dimethylethyl]amino]propoxy]benzonitrile