3-(1,3-Benzoxazol-2-yl)-4-fluoroaniline

Base Information

• Chemical Name: 3-(1,3-Benzoxazol-2-yl)-4-fluoroaniline
• CAS No.: 220705-28-2
• Molecular Formula: C13H9FN2O
• Molecular Weight: 228.226
• Hs Code.: 2921420090
• DSSTox Substance ID: DTXSID80382432
• Nikkaji Number: J1.047.972J
• Wikidata: Q82173789
• Mol file: 220705-28-2.mol

Synonyms:3-(1,3-benzoxazol-2-yl)-4-fluoroaniline;220705-28-2;3-(Benzo[d]oxazol-2-yl)-4-fluoroaniline;Oprea1_087675;DTXSID80382432;VIA70528;MFCD03425815;AKOS005071414;3-(Benzoxazole-2-yl)-4-fluoroaniline;CS-0323974;8T-0212;A925007;J-510803

Chemical Property of 3-(1,3-Benzoxazol-2-yl)-4-fluoroaniline

Chemical Property:

• Vapor Pressure: 5.38E-06mmHg at 25°C
• Melting Point: 153-156
• Boiling Point: 380.6°C at 760 mmHg
• Flash Point: 184°C
• PSA: 102.25000
• Density: 1.331g/cm³
• LogP: 0.65920
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 228.06989108
• Heavy Atom Count: 17
• Complexity: 276

Purity/Quality:

97% ^*data from raw suppliers

3-(1,3-Benzoxazol-2-yl)-4-fluoroaniline ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(O2)C3=C(C=CC(=C3)N)F

Technology Process of 3-(1,3-Benzoxazol-2-yl)-4-fluoroaniline

There total 3 articles about 3-(1,3-Benzoxazol-2-yl)-4-fluoroaniline 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: 88.0%

5-amino-2-fluorobenzoic acid (56741-33-4) + 2-amino-phenol (95-55-6) → 3-benzoxazol-2-yl-4-fluorophenylamine (220705-28-2)

Guidance literature:

With PPA; at 220 ℃; for 4h;

DOI:10.1002/jhet.5570350610

Reference yield:

2-fluoro-5-nitrobenzoic acid (7304-32-7) → 3-benzoxazol-2-yl-4-fluorophenylamine (220705-28-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 89 percent / cyclohexene / 10 percent Pd/C / ethanol / 6 h / Heating

2: 88 percent / PPA / 4 h / 220 °C

With cyclohexene; palladium on activated charcoal; In ethanol;

DOI:10.1002/jhet.5570350610

Reference yield:

o-fluoro-benzoic acid (445-29-4) → 3-benzoxazol-2-yl-4-fluorophenylamine (220705-28-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 88 percent / fuming HNO₃, conc. H₂SO₄ / 0.75 h / 80 - 90 °C

2: 89 percent / cyclohexene / 10 percent Pd/C / ethanol / 6 h / Heating

3: 88 percent / PPA / 4 h / 220 °C

With sulfuric acid; nitric acid; cyclohexene; palladium on activated charcoal; In ethanol;

DOI:10.1002/jhet.5570350610

upstream raw materials:

5-amino-2-fluorobenzoic acid

2-amino-phenol

2-fluoro-5-nitrobenzoic acid

o-fluoro-benzoic acid

Downstream raw materials:

diethyl 2-(((3-benzoxazol-2-yl-4-fluorophenyl)amino)methylene)propane-1,3-dioate

C₂₀H₁₁ClFN₃O₄

N-(3-(benzo[d]oxazol-2-yl)-4-fluorophenyl)-4-chloronicotinamide