4-Cyclopropylbenzonitrile

Base Information

• Chemical Name: 4-Cyclopropylbenzonitrile
• CAS No.: 1126-27-8
• Molecular Formula: C10H9 N
• Molecular Weight: 143.188
• Hs Code.: 2926909090
• European Community (EC) Number: 872-939-1
• DSSTox Substance ID: DTXSID90462552
• Nikkaji Number: J1.792.923B
• Wikidata: Q82287100
• Mol file: 1126-27-8.mol

Synonyms:4-cyclopropylbenzonitrile;1126-27-8;MFCD06802400;4-cyanophenylcyclopropane;SCHEMBL5958188;DTXSID90462552;BAA12627;AKOS004118827;AS-35884;SY065821;BB 0223481;CS-0170960;FT-0728634;EN300-176178;A802616;J-515248;(4-AMINO-BIPHENYL-4-YL)-CARBAMICACIDTERT-BUTYLESTER

Chemical Property of 4-Cyclopropylbenzonitrile

Chemical Property:

• Vapor Pressure: 0.0118mmHg at 25°C
• Refractive Index: 1.572
• Boiling Point: 261.1oC at 760 mmHg
• Flash Point: 111.8oC
• PSA: 23.79000
• Density: 1.09g/cm3
• LogP: 2.43568
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 143.073499291
• Heavy Atom Count: 11
• Complexity: 176

Purity/Quality:

97% ^*data from raw suppliers

4-Cyclopropylbenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC1C2=CC=C(C=C2)C#N

Technology Process of 4-Cyclopropylbenzonitrile

There total 21 articles about 4-Cyclopropylbenzonitrile 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: 96.0%

4-bromobenzenecarbonitrile (623-00-7) + cyclopropylboronic acid (411235-57-9) → 1-cyclopropyl-4-benzonitrile (1126-27-8)

Guidance literature:

With palladium diacetate; potassium phosphate; tricyclohexylphosphine; In toluene; at 100 ℃;

DOI:10.1016/S0040-4039(02)01606-4

Reference yield: 92.0%

4-bromobenzenecarbonitrile (623-00-7) + cyclopropylmagnesium bromide (23719-80-4) → 1-cyclopropyl-4-benzonitrile (1126-27-8)

Guidance literature:

With palladium diacetate; zinc dibromide; tri tert-butylphosphoniumtetrafluoroborate; In tetrahydrofuran; at 20 - 25 ℃; for 2.5h; Inert atmosphere;

DOI:10.1021/jo100983c

Reference yield: 90.0%

4-Cyanochlorobenzene (623-03-0) + cyclopropylboronic acid (411235-57-9) → 1-cyclopropyl-4-benzonitrile (1126-27-8)

Guidance literature:

With potassium carbonate; bis(η3-allyl-μ-chloropalladium(II)); cis,cis,cis-1,2,3,4-tetrakis (diphenylphosphinomethyl)cyclopentane; In xylene; at 130 ℃; for 20h;

DOI:10.1080/00397910500330833

upstream raw materials:

1-bromo-4-cyclopropylbenzene

copper(I) cyanide

4-Cyclopropyl-benzoesaeure-amid

bis((1-methylcyclopropyl)formyl)peroxide

Downstream raw materials:

p-cyanocinnamaldehyde

cis-3-(4-cyanophenyl)acrylonitrile

trans-3-(4-cyanophenyl)acrylonitrile

4-(1,3-dihydroxy-propyl)-benzonitrile