3,3'-Difluorobenzaldazine

Base Information

• Chemical Name: 3,3'-Difluorobenzaldazine
• CAS No.: 15332-10-2
• Molecular Formula: C14H10 F2 N2
• Molecular Weight: 244.244
• Hs Code.: 2928000090
• European Community (EC) Number: 633-867-4
• DSSTox Substance ID: DTXSID701017667
• Pharos Ligand ID: XJTC73DC6M2F
• ChEMBL ID: CHEMBL371811
• Mol file: 15332-10-2.mol

Synonyms:3,3'-difluorobenzaldazine

Chemical Property of 3,3'-Difluorobenzaldazine

Chemical Property:

• Vapor Pressure: 0.000406mmHg at 25°C
• Boiling Point: 326.6°Cat760mmHg
• PKA: 5.78±0.50(Predicted)
• Flash Point: 151.3°C
• PSA: 24.72000
• Density: 1.12g/cm³
• LogP: 3.41780
• Storage Temp.: 2-8°C
• Solubility.: DMSO: ~12 mg/mL
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 244.08120465
• Heavy Atom Count: 18
• Complexity: 274

Purity/Quality:

98%min ^*data from raw suppliers

DFB ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,N
• Statements: 22-50/53
• Safety Statements: 60-61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)F)C=NN=CC2=CC(=CC=C2)F
• Isomeric SMILES: C1=CC(=CC(=C1)F)/C=N/N=C/C2=CC(=CC=C2)F
• Uses: DFB is an allosteric potentiator of mGluR-5.

Technology Process of 3,3'-Difluorobenzaldazine

There total 1 articles about 3,3'-Difluorobenzaldazine 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: 97.0%

3-Fluorobenzaldehyde (456-48-4) → 3-fluorobenzaldehyde N-[-(3-florophenyl)methylidene]hydrazone (15332-10-2)

Guidance literature:

With bismuth(III) chloride; hydrazine; In water; at 20 ℃; for 0.0333333h; Sonication; Green chemistry;

DOI:10.1016/j.ultsonch.2013.12.011

Reference yield: 86.0%

3-fluorobenzaldehyde N-[-(3-florophenyl)methylidene]hydrazone (15332-10-2) + 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane (25015-63-8) → (E)-1-(3-fluorobenzyl)-2-(3-fluorobenzylidene)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hydrazine

Guidance literature:

With [ruthenium(II)(η⁶-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]₂; In chloroform-d1; at 60 ℃; for 12h; regioselective reaction; Inert atmosphere;

DOI:10.1039/d1ob01218e

Reference yield: 68.0%

3-fluorobenzaldehyde N-[-(3-florophenyl)methylidene]hydrazone (15332-10-2) + mercaptoacetic acid (68-11-1) → (2R,2'S)-2,2'-Bis-(3-fluoro-phenyl)-[3,3']bithiazolidinyl-4,4'-dione + (2R,2'R)-2,2'-Bis-(3-fluoro-phenyl)-[3,3']bithiazolidinyl-4,4'-dione

Guidance literature:

In benzene; for 48h; Heating;

upstream raw materials:

3-Fluorobenzaldehyde

Downstream raw materials:

3,3'-difluorostilbene

Refernces

• 1、 Khan, Khalid M.,Jamil, Waqas,Ambreen, Nida,Taha, Muhammad,Perveen, Shahnaz,Morales, Guillermo A.. "An expeditious synthetic approach towards the synthesis of Bis-Schiff bases (aldazines) using ultrasound". . p. 1200 - 1205. Retrieved 2014/02/14.