5-Bromo-2-isopropoxybenzonitrile

Base Information

• Chemical Name: 5-Bromo-2-isopropoxybenzonitrile
• CAS No.: 515832-52-7
• Molecular Formula: C10H10BrNO
• Molecular Weight: 240.099
• DSSTox Substance ID: DTXSID90390780
• Wikidata: Q82187802
• Mol file: 515832-52-7.mol

Synonyms:5-bromo-2-isopropoxybenzonitrile;515832-52-7;5-Bromo-2-Isopropoxy-Benzonitrile;5-bromo-2-propan-2-yloxybenzonitrile;5-bromo-2-(propan-2-yloxy)benzonitrile;Benzonitrile, 5-bromo-2-(1-methylethoxy)-;SCHEMBL1293570;DTXSID90390780;YRPPYKWHWKFYGJ-UHFFFAOYSA-N;BBL016900;CL9018;MFCD02257441;STK436806;AKOS000303816;15(R)-15-METHYLPROSTAGLANDINA2;AS-46171;5-bromo-2[(1-methylethyl)oxy]benzonitrile;5-bromo-2-[(1-methylethyl)oxy]benzonitrile;AM20090753;CS-0132507;FT-0679452;A871230

Chemical Property of 5-Bromo-2-isopropoxybenzonitrile

Chemical Property:

• Appearance/Colour: powder
• Vapor Pressure: 0.000676mmHg at 25°C
• Refractive Index: 1.559
• Boiling Point: 308.5 °C at 760 mmHg
• Flash Point: 140.4 °C
• PSA: 33.02000
• Density: 1.41 g/cm³
• LogP: 3.10798
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 238.99458
• Heavy Atom Count: 13
• Complexity: 208

Purity/Quality:

97% ^*data from raw suppliers

5-Bromo-2-isopropoxybenzonitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)OC1=C(C=C(C=C1)Br)C#N
• Uses: 5-Bromo-2-isopropoxybenzonitrile is used as pharmaceutical intermediate.

Technology Process of 5-Bromo-2-isopropoxybenzonitrile

There total 4 articles about 5-Bromo-2-isopropoxybenzonitrile 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: 95.0%

5-bromo-2-hydroxybenzonitrile (40530-18-5) + isopropyl bromide (75-26-3) → 5-bromo-2-[(1-methylethyl)oxy]benzonitrile (515832-52-7)

Guidance literature:

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

isopropyl bromide; In N,N-dimethyl-formamide; at 80 ℃; for 3h;

Reference yield: 86.0%

5-bromo-2-hydroxybenzonitrile (40530-18-5) → 5-bromo-2-[(1-methylethyl)oxy]benzonitrile (515832-52-7)

Guidance literature:

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

isopropyl halide; In N,N-dimethyl-formamide; at 50 ℃;

DOI:10.1016/j.ejmech.2017.08.047

Reference yield: 85.0%

5-bromo-2-hydroxybenzonitrile (40530-18-5) → 5-bromo-2-[(1-methylethyl)oxy]benzonitrile (515832-52-7)

Guidance literature:

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

2-halopropane; In N,N-dimethyl-formamide; Heating;

DOI:10.1016/j.ejmech.2019.111883

upstream raw materials:

2-iodo-propane

5-bromo-2-hydroxybenzonitrile

isopropyl bromide

Downstream raw materials:

2-[(1-methylethyl)oxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

5-(5-bromo-pyrimidin-2-yl)-2-isopropoxy-benzonitrile

5-[5-(2-ethyl-3-formylphenyl)-2-pyrimidinyl]-2-[(1-methylethyl)oxy]benzonitrile

methyl 1-{[3-(2-{3-cyano-4-[(1-methylethyl)oxy]phenyl}-5-pyrimidinyl)-2-ethylphenyl]methyl}-3-azetidinecarboxylate