2-fluoro-N-phenylaniline

Base Information

• Chemical Name: 2-fluoro-N-phenylaniline
• CAS No.: 328-20-1
• Molecular Formula: C12H10 F N
• Molecular Weight: 187.217
• Hs Code.: 2921440000
• European Community (EC) Number: 813-577-6
• DSSTox Substance ID: DTXSID40379045
• Nikkaji Number: J929.242J
• Wikidata: Q82168708
• Mol file: 328-20-1.mol

Synonyms:2-fluoro-N-phenylaniline;2-Fluorodiphenylamine;328-20-1;N-Phenyl-2-fluoroaniline;2-fluoranyl-N-phenyl-aniline;SCHEMBL1704615;DTXSID40379045;VMEVTYCKTNNHIV-UHFFFAOYSA-N;MFCD03094200;AKOS006228595;PS-11331;CS-0215328;EN300-233627;A821438;Z1201622026

Chemical Property of 2-fluoro-N-phenylaniline

Chemical Property:

• Vapor Pressure: 0.00668mmHg at 25°C
• Refractive Index: 1.613
• Boiling Point: 147-148/15mm
• Flash Point: 117.6°C
• PSA: 12.03000
• Density: 1.172g/cm³
• LogP: 3.64230
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 187.079727485
• Heavy Atom Count: 14
• Complexity: 166

Purity/Quality:

97% ^*data from raw suppliers

2-Fluorodiphenylamine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2F

Technology Process of 2-fluoro-N-phenylaniline

There total 14 articles about 2-fluoro-N-phenylaniline 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: 96.3%

iodobenzene (591-50-4) + 2-Fluoroaniline (348-54-9) → N-(2-fluorophenyl)-N-phenylamine (328-20-1)

Guidance literature:

With 1,1'-bis-(diphenylphosphino)ferrocene; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; sodium t-butanolate; at 100 ℃; Inert atmosphere;

DOI:10.1021/ic402257z

Reference yield: 96.0%

N-phenyl-2-fluoroacetanilide (32090-98-5) → N-(2-fluorophenyl)-N-phenylamine (328-20-1)

Guidance literature:

With ethanol; potassium hydroxide; at 60 ℃; for 1h;

Reference yield: 91.0%

2-Fluoroaniline (348-54-9) + phenylboronic acid (98-80-6) → N-(2-fluorophenyl)-N-phenylamine (328-20-1)

Guidance literature:

With potassium carbonate; In water; at 20 ℃;

DOI:10.1016/j.tetlet.2013.07.095

upstream raw materials:

bromobenzene

N-(2-fluorophenyl)acetamide

o-fluorobromobenzene

Acetanilid

Downstream raw materials:

N-(2-fluorophenyl)-4-hydroxy-3-methyl-2(1H)-quinolone

1-fluoro-9H-carbazole

N-(2-fluorophenyl)-4-chloro-3-methyl-2(1H)-quinolone

4-Chloro-1-(2-fluoro-phenyl)-3-methyl-1H-quinolin-2-one

Refernces

Structural and computational characterization of 4′,4′,6′,6′-tetrachloro-3-(2-methoxyethyl)-3H,4H-spiro-1,3,2-benzoxaza phosphinine-2,2′- [1,3,5,2,4,6] triazatriphosphinine

10.1016/j.molstruc.2016.03.085

The study presents the synthesis and characterization of a novel monospirocyclic phosphazene derivative, 4',4',6',6'-tetrachloro-3-(2-methoxyethyl)-3H,4H-spiro-1,3,2-benzoxaza phosphinine-2,2'-[1,3,5,2,4,6]triazatriphosphinine (SP1). The compound was synthesized by reacting hexachlorocyclotriphosphazene (N3P3Cl6) with the N/O donor-type molecule 2-{[(2-methoxyethyl)amino]methyl}phenol. The synthesized SP1 was characterized using various analytical techniques, including elemental analyses, mass spectrometry (MS), Fourier-transform infrared spectroscopy (FTIR), nuclear magnetic resonance (NMR) spectroscopy, and single-crystal X-ray diffraction analysis. The purpose of these chemicals and techniques was to verify the structure and investigate the properties of the newly synthesized compound. The study also employed density functional theory (DFT) calculations using the B3LYP method with a 6-311++G(d,p) basis set to predict the electrophilic and nucleophilic attack centers in SP1, further understanding its reactivity and potential applications in areas such as biomaterials, protective coatings, drug delivery, and fire-resistant materials.