4-(5-Heptylpyrimidin-2-yl)benzonitrile

Base Information

• Chemical Name: 4-(5-Heptylpyrimidin-2-yl)benzonitrile
• CAS No.: 59854-97-6
• Deprecated CAS: 119467-19-5
• Molecular Formula: C18H21 N3
• Molecular Weight: 279.385
• European Community (EC) Number: 261-958-5
• DSSTox Substance ID: DTXSID7069366
• Nikkaji Number: J29.021A
• Wikidata: Q81996227
• Mol file: 59854-97-6.mol

Synonyms:59854-97-6;4-(5-Heptylpyrimidin-2-yl)benzonitrile;5-Heptyl-2-(p-cyanophenyl)pyrimidine;Benzonitrile, 4-(5-heptyl-2-pyrimidinyl)-;EINECS 261-958-5;5-n-heptyl-2-(4-cyanophenyl)-pyrimidine;SCHEMBL4190160;DTXSID7069366;RO-CM-7037;CCG-236272;4-(5-Heptylpyrimidine-2-yl)benzonitrile;FT-0709256;4-[5-Heptyl-2-pyrimidinyl]benzenecarbonitrile

Chemical Property of 4-(5-Heptylpyrimidin-2-yl)benzonitrile

Chemical Property:

• Vapor Pressure: 1.13E-05mmHg at 25°C
• Boiling Point: 370.1°C at 760 mmHg
• Flash Point: 126.6°C
• PSA: 49.57000
• Density: 1.07g/cm³
• LogP: 4.52818
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 279.173547683
• Heavy Atom Count: 21
• Complexity: 317

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)C#N

Technology Process of 4-(5-Heptylpyrimidin-2-yl)benzonitrile

There total 1 articles about 4-(5-Heptylpyrimidin-2-yl)benzonitrile 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:

→ 5-n-heptyl-2-(4-cyanophenyl)-pyrimidine (59854-97-6)

Guidance literature:

Benzamid, POCl3;

Reference yield: 85.0%

5-n-heptyl-2-(4-cyanophenyl)-pyrimidine (59854-97-6) → 4-(5-n-heptylpyrimidin-2-yl)-benzoic acid (59855-01-5)

Guidance literature:

5-n-heptyl-2-(4-cyanophenyl)-pyrimidine; With sulfuric acid; water; acetic acid; at 120 ℃; for 8h;

With sodium hydroxide; In water;

With hydrogenchloride; water;

Reference yield:

5-n-heptyl-2-(4-cyanophenyl)-pyrimidine (59854-97-6) → 5-n-heptyl-2-(3-chloro-4-n-pentyl-phenyl)-pyrimidine

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) Mg / 1.) ether, 30 min, reflux, 2.) ether, 1 h, reflux

2: H₂N-NH₂*H₂O, KOH / bis-(2-hydroxy-ethyl) ether / 1.) 135 deg C, 2 h, 2.) 195 deg C, 4 h

3: Cl₂ / AlCl₃ / CCl₄ / 0 °C

With potassium hydroxide; chlorine; hydrazine hydrate; magnesium; aluminium trichloride; In tetrachloromethane; diethylene glycol;

Downstream raw materials:

1-[4-(5-Heptyl-pyrimidin-2-yl)-phenyl]-pentan-1-one

4-(5-n-heptylpyrimidin-2-yl)-benzoic acid

5-n-heptyl-2-(4-n-pentyl-phenyl)-pyrimidine

4-(5-Heptyl-pyrimidin-2-yl)-benzoyl chloride