2-(3-Fluorophenyl)azepane

Base Information

• Chemical Name: 2-(3-Fluorophenyl)azepane
• CAS No.: 383130-06-1
• Molecular Formula: C₁₂H₁₆FN
• Molecular Weight: 193.264
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID20391907
• Mol file: 383130-06-1.mol

Synonyms:2-(3-fluorophenyl)azepane;383130-06-1;DTXSID20391907;BBL022480;MFCD02663778;STK506092;AKOS005143993;3,5-Dimethyl-1H-indole-2-carboxylicacid;LS-03285;BB 0259672;CS-0271595;EN300-232369

Chemical Property of 2-(3-Fluorophenyl)azepane

Chemical Property:

• Vapor Pressure: 0.00595mmHg at 25°C
• Refractive Index: 1.499
• Boiling Point: 272.8°C at 760 mmHg
• Flash Point: 118.8°C
• PSA: 12.03000
• Density: 1.024g/cm³
• LogP: 3.35920
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 193.126677677
• Heavy Atom Count: 14
• Complexity: 172

Purity/Quality:

97% ^*data from raw suppliers

2-(3-fluorophenyl)azepane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(NCC1)C2=CC(=CC=C2)F

Technology Process of 2-(3-Fluorophenyl)azepane

There total 3 articles about 2-(3-Fluorophenyl)azepane 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: 48.0%

2-(3-fluorophenyl)azepane-1-carbaldehyde → 2-(3-fluorophenyl)azepane (383130-06-1)

Guidance literature:

With hydrogenchloride; In water; for 48h; Reflux;

DOI:10.1016/j.bioorg.2022.105635

Reference yield:

7-chloro-2,3,4,5-tetrahydro-1H-azepine-1-carbaldehyde (24740-68-9) → 2-(3-fluorophenyl)azepane (383130-06-1)

Guidance literature:

Multi-step reaction with 3 steps

1: cesium fluoride; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / acetonitrile; water / 16 h / 80 °C / Inert atmosphere

2: palladium 10% on activated carbon; hydrogen / ethyl acetate / 16 h / 20 °C

3: hydrogenchloride / water / 48 h / Reflux

With hydrogenchloride; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; palladium 10% on activated carbon; hydrogen; cesium fluoride; In water; ethyl acetate; acetonitrile;

DOI:10.1016/j.bioorg.2022.105635

Reference yield:

7-(3-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepine-1-carbaldehyde → 2-(3-fluorophenyl)azepane (383130-06-1)

Guidance literature:

Multi-step reaction with 2 steps

1: palladium 10% on activated carbon; hydrogen / ethyl acetate / 16 h / 20 °C

2: hydrogenchloride / water / 48 h / Reflux

With hydrogenchloride; palladium 10% on activated carbon; hydrogen; In water; ethyl acetate;

DOI:10.1016/j.bioorg.2022.105635

upstream raw materials:

7-chloro-2,3,4,5-tetrahydro-1H-azepine-1-carbaldehyde

Refernces