3-(4-Bromophenoxy)propanenitrile

Base Information

• Chemical Name: 3-(4-Bromophenoxy)propanenitrile
• CAS No.: 118449-57-3
• Molecular Formula: C₉H₈BrNO
• Molecular Weight: 226.073
• Hs Code.: 2926907090
• DSSTox Substance ID: DTXSID60427274
• Nikkaji Number: J2.991.563F
• Wikidata: Q82239966
• Mol file: 118449-57-3.mol

Synonyms:3-(4-bromophenoxy)propanenitrile;118449-57-3;Propanenitrile, 3-(4-bromophenoxy)-;MFCD00634314;SCHEMBL3237551;3-(4-Bromophenoxy)propionitrile;AMY4730;DTXSID60427274;AKOS000192365;PS-3130;s10484;SY031988;CS-0158480;FT-0717338;EN300-59401;Z54336945

Chemical Property of 3-(4-Bromophenoxy)propanenitrile

Chemical Property:

• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 224.97893
• Heavy Atom Count: 12
• Complexity: 167

Purity/Quality:

97% ^*data from raw suppliers

3-(4-Bromophenoxy)propanenitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1OCCC#N)Br

Technology Process of 3-(4-Bromophenoxy)propanenitrile

There total 1 articles about 3-(4-Bromophenoxy)propanenitrile 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: 70.0%

4-bromo-phenol (106-41-2) + acrylonitrile (107-13-1,25014-41-9) → 3-(4-bromophenoxy)propionitrile (118449-57-3)

Guidance literature:

With potassium carbonate; In tert-butyl alcohol; for 44h; Reflux;

DOI:10.1016/j.tetlet.2011.07.018

Reference yield:

3-(4-bromophenoxy)propionitrile (118449-57-3) → C9H11BrN2O2 (1017056-68-6)

Guidance literature:

With hydroxylamine hydrochloride; sodium hydroxide; In ethanol; at 80 ℃; for 18h;

Reference yield:

3-(4-bromophenoxy)propionitrile (118449-57-3) → 6-bromochroman-4-one (49660-57-3)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride; formic acid; water / 24 h / Heating

2: polyphosphoric acid / 1 h / Heating

With hydrogenchloride; formic acid; water;

DOI:10.1071/CH10295

upstream raw materials:

4-bromo-phenol

acrylonitrile

Downstream raw materials:

C₉H₁₁BrN₂O₂

6-bromochroman-4-one

6-bromo-1-benzopyran-4(4H)-one