5-Bromo-2-ethoxybenzonitrile

Base Information

• Chemical Name: 5-Bromo-2-ethoxybenzonitrile
• CAS No.: 279263-03-5
• Molecular Formula: C₉H₈BrNO
• Molecular Weight: 226.073
• Hs Code.: 2926909090
• European Community (EC) Number: 678-714-2
• DSSTox Substance ID: DTXSID20361185
• Wikidata: Q82143386
• ChEMBL ID: CHEMBL4921633
• Mol file: 279263-03-5.mol

Synonyms:5-bromo-2-ethoxybenzonitrile;279263-03-5;5-Bromo-2-Ethoxy-Benzonitrile;SCHEMBL392560;CHEMBL4921633;DTXSID20361185;BBL016354;MFCD02257397;STK398197;AKOS000303871;AS-59506;CS-0207272;FT-0679451;EN300-110906;W18844;Z57756797

Chemical Property of 5-Bromo-2-ethoxybenzonitrile

Chemical Property:

• Vapor Pressure: 0.00105mmHg at 25°C
• Melting Point: 82-84℃
• Refractive Index: 1.571
• Boiling Point: 301.5°Cat760mmHg
• Flash Point: 136.2°C
• PSA: 33.02000
• Density: 1.48g/cm³
• LogP: 2.71948
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 224.97893
• Heavy Atom Count: 12
• Complexity: 186

Purity/Quality:

99% ^*data from raw suppliers

5-Bromo-2-ethoxybenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=C(C=C(C=C1)Br)C#N

Technology Process of 5-Bromo-2-ethoxybenzonitrile

There total 5 articles about 5-Bromo-2-ethoxybenzonitrile 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: 99.0%

5-bromo-2-hydroxybenzonitrile (40530-18-5) → 5-bromo-2-ethyoxyl-benzonitrile (279263-03-5)

Guidance literature:

5-bromo-2-hydroxybenzonitrile; With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 0.5h;

ethyl halide; In N,N-dimethyl-formamide; at 30 ℃;

DOI:10.1016/j.ejmech.2017.08.047

Reference yield: 97.0%

5-bromo-2-hydroxybenzonitrile (40530-18-5) → 5-bromo-2-ethyoxyl-benzonitrile (279263-03-5)

Guidance literature:

5-bromo-2-hydroxybenzonitrile; With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

haloethane; In N,N-dimethyl-formamide; Heating;

DOI:10.1016/j.ejmech.2019.111883

Reference yield: 92.0%

5-bromo-2-hydroxybenzonitrile (40530-18-5) + ethyl iodide (75-03-6) → 5-bromo-2-ethyoxyl-benzonitrile (279263-03-5)

Guidance literature:

5-bromo-2-hydroxybenzonitrile; With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

ethyl iodide; In N,N-dimethyl-formamide; at 80 ℃; for 3h;

upstream raw materials:

5-bromo-2-ethoxybenzaldehyde

5-bromo-2-hydroxybenzonitrile

ethyl iodide

ethyl bromide

Downstream raw materials:

2-ethoxy-5-(methoxymethyl)benzonitrile

Refernces

• 1、 Li, Jing,Li, Xiaolei,Li, Yuanyuan,Zhang, Lei,Zhou, Haiyan,Zhu, Xinying. "Synthesis and bioevaluation of 1-phenylimidazole-4-carboxylic acid derivatives as novel xanthine oxidoreductase inhibitors". . . Retrieved 2019/12/30.
• 2、 Li, Jing,Wu, Fangping,Liu, Xingguo,Zou, Yake,Chen, Huixiong,Li, Zheng,Zhang, Lei. "Synthesis and bioevaluation of 1-phenyl-pyrazole-4-carboxylic acid derivatives as potent xanthine oxidoreductase inhibitors". . p. 20 - 30. Retrieved 2017/09/19.