3-(2-Chlorophenyl)isoxazol-5-amine

Base Information

• Chemical Name: 3-(2-Chlorophenyl)isoxazol-5-amine
• CAS No.: 27025-74-7
• Molecular Formula: C9H7ClN2O
• Molecular Weight: 194.62
• Hs Code.: 29349990
• European Community (EC) Number: 621-633-4
• DSSTox Substance ID: DTXSID40409730
• Wikidata: Q82215667
• Mol file: 27025-74-7.mol

Synonyms:27025-74-7;3-(2-Chlorophenyl)isoxazol-5-amine;3-(2-chlorophenyl)-1,2-oxazol-5-amine;5-Amino-3-(2-chlorophenyl)isoxazole;3-(2-Chlorophenyl)isoxazole-5-amine;3-(2-CHLORO-PHENYL)-ISOXAZOL-5-YLAMINE;3-(2-chlorophenyl)-5-isoxazolamine;MFCD06199356;SCHEMBL3933042;DTXSID40409730;VWFWYFUDDUOJFX-UHFFFAOYSA-N;AC1661;AKOS000261601;AC-29909;CS-11259;SY012493;3-(2-chlorophenyl)-1, 2-oxazol-5-amine;CS-0206576;FT-0687885;EN300-85099;A818844;J-510501;Z335438996

Chemical Property of 3-(2-Chlorophenyl)isoxazol-5-amine

Chemical Property:

• Boiling Point: 220.376 °C at 760 mmHg
• PSA: 52.05000
• Density: 1.227 g/cm³
• LogP: 3.15840
• Storage Temp.: 2-8°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 194.0246905
• Heavy Atom Count: 13
• Complexity: 179

Purity/Quality:

97% ^*data from raw suppliers

3-(2-Chloro-phenyl)-isoxazol-5-ylamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C2=NOC(=C2)N)Cl

Technology Process of 3-(2-Chlorophenyl)isoxazol-5-amine

There total 3 articles about 3-(2-Chlorophenyl)isoxazol-5-amine 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: 80.0%

2-Chlorobenzoyl acetonitrile (40018-25-5) → 3-(2-chlorophenyl)isoxazol-5-amine (27025-74-7)

Guidance literature:

With hydroxylamine hydrochloride; sodium acetate; In methanol; at 20 ℃; Inert atmosphere;

DOI:10.1021/acs.orglett.8b00971

Reference yield:

methyl chlorobenzoate (610-96-8) → 3-(2-chlorophenyl)isoxazol-5-amine (27025-74-7)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydride / tetrahydrofuran / 16 h / 70 °C

2: sodium hydroxide; hydroxylamine hydrochloride / water / 5 h / 20 - 100 °C

With hydroxylamine hydrochloride; sodium hydride; sodium hydroxide; In tetrahydrofuran; water;

Reference yield:

ortho-chlorobenzoic acid (118-91-2) → 3-(2-chlorophenyl)isoxazol-5-amine (27025-74-7)

Guidance literature:

Multi-step reaction with 3 steps

1: sulfuric acid / 10 h / 70 °C

2: sodium hydride / tetrahydrofuran / 16 h / 70 °C

3: sodium hydroxide; hydroxylamine hydrochloride / water / 5 h / 20 - 100 °C

With sulfuric acid; hydroxylamine hydrochloride; sodium hydride; sodium hydroxide; In tetrahydrofuran; water;

upstream raw materials:

2-Chlorobenzoyl acetonitrile

methyl chlorobenzoate

ortho-chlorobenzoic acid

Downstream raw materials:

3-(2-chloro-phenyl)-2H-isoxazol-5-one

3-(2-chloro-phenyl)-2-methyl-2H-isoxazol-5-one

C₁₉H₁₇ClN₂O₃

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