9-fluoro-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one

Base Information

• Chemical Name: 9-fluoro-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one
• CAS No.: 1151397-80-6
• Molecular Formula: C10H10FNO
• Molecular Weight: 179.19
• Hs Code.: 2933998090
• DSSTox Substance ID: DTXSID50701479
• Wikidata: Q72477051
• Mol file: 1151397-80-6.mol

Synonyms:9-fluoro-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one;1151397-80-6;9-FLUORO-1,3,4,5-TETRAHYDRO-1-BENZAZEPIN-2-ONE;2H-1-Benzazepin-2-one, 9-fluoro-1,3,4,5-tetrahydro-;SCHEMBL22469447;DTXSID50701479;MFCD14584723;AKOS016002104;AC-25540;DS-15104;CS-0150057;FT-0723423;I10673;A893936;9-Fluoro-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

Chemical Property of 9-fluoro-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one

Chemical Property:

• Boiling Point: 327.679 °C at 760 mmHg
• Flash Point: 151.975 °C
• PSA: 29.10000
• Density: 1.189 g/cm³
• LogP: 2.23850
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 179.074642105
• Heavy Atom Count: 13
• Complexity: 207

Purity/Quality:

98%min ^*data from raw suppliers

9-Fluoro-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=C(C(=CC=C2)F)NC(=O)C1

Technology Process of 9-fluoro-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one

There total 1 articles about 9-fluoro-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one 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: 32.0%

C10H8FNO (1151397-64-6) → C10H10FNO (1151397-80-6)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In tetrahydrofuran; methanol; under 760.051 Torr;

DOI:10.1016/j.tetlet.2009.02.022

Reference yield:

C10H10FNO (1151397-80-6) → C28H33F4N3O5

Guidance literature:

Multi-step reaction with 4 steps

1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0 - 60 °C

2.1: N,N,N,N,-tetramethylethylenediamine; trimethylsilyl iodide; iodine / dichloromethane / -10 - 0 °C

2.2: 40 °C

3.1: hydrogen; palladium on activated charcoal / ethanol / 760.05 Torr

4.1: (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / dichloromethane

With trimethylsilyl iodide; N,N,N,N,-tetramethylethylenediamine; palladium on activated charcoal; hydrogen; iodine; sodium hydride; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In ethanol; dichloromethane; N,N-dimethyl-formamide; mineral oil;

DOI:10.1016/j.bmcl.2013.03.121

upstream raw materials:

C₁₀H₈FNO

Refernces