2-Propoxybenzonitrile

Base Information

• Chemical Name: 2-Propoxybenzonitrile
• CAS No.: 6609-58-1
• Molecular Formula: C10H11NO
• Molecular Weight: 161.203
• Hs Code.: 2926909090
• European Community (EC) Number: 673-676-3
• DSSTox Substance ID: DTXSID30375177
• Wikidata: Q82163706
• Mol file: 6609-58-1.mol

Synonyms:2-propoxybenzonitrile;6609-58-1;2-propoxy-benzonitrile;2-Propoxybenzonitrile,;Benzonitrile, 2-propoxy-;SCHEMBL973234;DTXSID30375177;WLODJVVNLOYYEE-UHFFFAOYSA-N;MFCD00270128;AKOS000174147;FS-1559;CS-0365083;FT-0682128;A19032

Chemical Property of 2-Propoxybenzonitrile

Chemical Property:

• Vapor Pressure: 0.00423mmHg at 25°C
• Refractive Index: 1.515
• Boiling Point: 101°C 1mm
• Flash Point: 117°C
• PSA: 33.02000
• Density: 1,02 g/cm3
• LogP: 2.34708
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 161.084063974
• Heavy Atom Count: 12
• Complexity: 170

Purity/Quality:

97% ^*data from raw suppliers

2-Propoxybenzonitrile ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

Useful:

• Canonical SMILES: CCCOC1=CC=CC=C1C#N

Technology Process of 2-Propoxybenzonitrile

There total 6 articles about 2-Propoxybenzonitrile 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: 93.7%

salicylonitrile (611-20-1) + propyl bromide (106-94-5) → 2-propoxybenzonitrile (6609-58-1)

Guidance literature:

With potassium carbonate; In acetone; Heating / reflux;

Reference yield: 87.0%

2-n-propoxybenzamide (59643-84-4) → 2-propoxybenzonitrile (6609-58-1)

Guidance literature:

2-n-propoxybenzamide; With triethylamine; triphenylphosphine; In dichloromethane; for 0.416667h; Reflux;

With triethylamine; In dichloromethane; for 12h; Reflux;

DOI:10.3184/174751914X13891131118347

Reference yield: 78.0%

propan-1-ol (71-23-8) + 2-fluorobenzonitrile (394-47-8) → 2-propoxybenzonitrile (6609-58-1)

Guidance literature:

propan-1-ol; With N-benzyl-trimethylammonium hydroxide; for 0.166667h; Neat (no solvent);

2-fluorobenzonitrile; at 50 ℃; for 1h; Neat (no solvent);

DOI:10.1080/00397910903219518

upstream raw materials:

salicylonitrile

propyl bromide

ethyl bromide

propan-1-ol

Downstream raw materials:

2-n-propoxybenzamidine hydrochloride

6-ethyl-2-[2-propoxy-5-(4-methyl-1-piperazinylsulfonyl)-phenyl]pyrimidin-4(3H)-one

C₁₀H₁₀ClNO₃S

5-fluoro-6-ethyl-2-[2-propoxy-5-(4-methyl-1-piperazinylsulfonyl)phenyl]pyrimidin-4(3H)-one