1,2-Bis(4-Fluorophenyl)-1,2-Ethanediamine Dihydrochloride

Base Information

• Chemical Name: 1,2-Bis(4-Fluorophenyl)-1,2-Ethanediamine Dihydrochloride
• CAS No.: 503111-98-6
• Molecular Formula: C14H14F2N2
• Molecular Weight: 248.27
• Hs Code.: 2921590090
• DSSTox Substance ID: DTXSID40697594
• Mol file: 503111-98-6.mol

Synonyms:SCHEMBL19951703;DTXSID40697594;1,2-Bis(4-Fluorophenyl)-1,2-Ethanediamine Dihydrochloride;1,2-Bis(4-fluorophenyl)ethane-1,2-diamine--hydrogen chloride (1/2)

Chemical Property of 1,2-Bis(4-Fluorophenyl)-1,2-Ethanediamine Dihydrochloride

Chemical Property:

• Melting Point: 247-251 °C
• Boiling Point: 356.4±37.0 °C(Predicted)
• PKA: 9.62±0.10(Predicted)
• PSA: 52.04000
• Density: 1.239±0.06 g/cm3(Predicted)
• LogP: 5.66920
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 320.0658602
• Heavy Atom Count: 20
• Complexity: 220

Purity/Quality:

99% ^*data from raw suppliers

(1S, 2S)-1,2-Bis(4-fluorophenyl)ethylenediamine dihydrochloride 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(C(C2=CC=C(C=C2)F)N)N)F.Cl.Cl

Technology Process of 1,2-Bis(4-Fluorophenyl)-1,2-Ethanediamine Dihydrochloride

There total 4 articles about 1,2-Bis(4-Fluorophenyl)-1,2-Ethanediamine Dihydrochloride 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: 14.0%

N-trimethylsilyl-4-fluorobenzaldimine (160313-82-6) → (1R,2R)-1,2-bis(4-fluorophenyl)ethane-1,2-diamine (872595-10-3) + (1S,2S)-1,2-bis(4-fluorophenyl)ethane-1,2-diamine (503111-98-6)

Guidance literature:

With NbCl₄*THF; In 1,2-dimethoxyethane; at 20 ℃;

DOI:10.1021/jo049448z

Reference yield:

2-Methyl-propane-2-sulfinic acid [(1S,2S)-1,2-bis-(4-fluoro-phenyl)-2-((R)-2-methyl-propane-2-sulfinylamino)-ethyl]-amide → (1S,2S)-1,2-bis(4-fluorophenyl)ethane-1,2-diamine (503111-98-6)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; methanol; at 20 ℃;

DOI:10.1002/cjoc.201201168

Reference yield:

(R)-N-(4-fluorobenzylidene)-2-methylpropane-2-sulfinamide (1267688-18-5) → (1S,2S)-1,2-bis(4-fluorophenyl)ethane-1,2-diamine (503111-98-6)

Guidance literature:

Multi-step reaction with 2 steps

1: samarium diiodide / tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide / -78 °C

2: hydrogenchloride / methanol; 1,4-dioxane / 20 °C

With hydrogenchloride; samarium diiodide; In tetrahydrofuran; 1,4-dioxane; methanol; N,N,N,N,N,N-hexamethylphosphoric triamide;

DOI:10.1002/cjoc.201201168

upstream raw materials:

N-trimethylsilyl-4-fluorobenzaldimine

(R)-N-(4-fluorobenzylidene)-2-methylpropane-2-sulfinamide

4-fluorobenzaldehyde