4-Isopropoxybenzonitrile

Base Information

• Chemical Name: 4-Isopropoxybenzonitrile
• CAS No.: 91949-95-0
• Molecular Formula: C10H11NO
• Molecular Weight: 161.203
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID50451629
• Nikkaji Number: J846.419G
• Wikidata: Q82271737
• Mol file: 91949-95-0.mol

Synonyms:4-isopropoxybenzonitrile;91949-95-0;4-propan-2-yloxybenzonitrile;Benzonitrile, 4-(1-methylethoxy)-;4-(propan-2-yloxy)benzonitrile;MFCD09929011;4-isopropoxy benzonitrile;4-Isopropoxy-benzonitrile;SCHEMBL105821;4-(1-Methylethoxy)benzonitrile;AMY5162;DTXSID50451629;OJZKKEGJFOAAAV-UHFFFAOYSA-N;AKOS000114306;AS-48561;BB 0244130;CS-0102069;FT-0758088;EN300-39841;F51128;Z53834533

Chemical Property of 4-Isopropoxybenzonitrile

Chemical Property:

• PSA: 33.02000
• LogP: 2.34548
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 161.084063974
• Heavy Atom Count: 12
• Complexity: 172

Purity/Quality:

98% ^*data from raw suppliers

4-Isopropoxybenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)OC1=CC=C(C=C1)C#N

Technology Process of 4-Isopropoxybenzonitrile

There total 16 articles about 4-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: 98.0%

1-bromo-4-isopropoxybenzene (6967-88-0) + 2-methyl-2-phenylmalononitrile (86164-70-7) → 4-(1-methylethoxy)benzonitrile (91949-95-0)

Guidance literature:

With C₁₀H₈Br₂N₂Ni*(x)H₂O; zinc; In N,N-dimethyl acetamide; at 80 ℃; for 16h; Inert atmosphere; Sealed tube;

DOI:10.1021/jacs.9b11208

Reference yield: 97.0%

4-bromobenzenecarbonitrile (623-00-7) + isopropyl alcohol (67-63-0,8013-70-5) → 4-(1-methylethoxy)benzonitrile (91949-95-0)

Guidance literature:

With triethylamine; at 20 ℃; for 48h; Irradiation; Schlenk technique;

DOI:10.1039/d1gc01902c

Reference yield: 97.0%

2-iodo-propane (75-30-9) + 4-cyanophenol (767-00-0) → 4-(1-methylethoxy)benzonitrile (91949-95-0)

Guidance literature:

With potassium carbonate; In acetone; at 60 ℃; for 73h;

DOI:10.1021/acs.joc.0c02663

upstream raw materials:

4-cyanophenol

isopropyl bromide

4-bromobenzenecarbonitrile

isopropyl alcohol

Downstream raw materials:

isopropoxy-4 benzimidate d'ethyle

[4-(propan-2-yloxy)phenyl]methanamine

4-cyanophenol

4-Isopropyloxy-benzamidoxim

Refernces

• 1、 Guo, Baodang,Huang, Shuping,Li, Jia,Li, Min,Liu, Xuanzhong,Rao, Yijian,Wu, Yawen,Yin, Huimin,Yuan, Zhenbo,Zhang, Yan. "Discovery and characterization of a novel perylenephotoreductant for the activation of aryl halides". . p. 111 - 120. Retrieved 2021/06/16.
• 2、 Zhang, Wei,Lin, Jin-Hong,Zhang, Pengfei,Xiao, Ji-Chang. "A convenient reagent for the conversion of aldoximes into nitriles and isonitriles". supporting information. p. 6221 - 6224. Retrieved 2020/06/29.